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比特派钱包安卓版下载安装|orca

作者：比特派钱包安卓版下载安装

2024-03-07 20:23:50

Orcas (Killer whales)

Skip to contentNewslettersSubscribeMenuAn orca calf swims with two adults during a herring feeding. Orcas are skilled hunters that coordinate attacks as a group. Photogaph by BRIAN J. SKERRY, Nat Geo Image CollectionPlease be respectful of copyright. Unauthorized use is prohibited.AnimalsReferenceOrcasShareTweetEmailCommon Name: Orca (Killer Whale)Scientific Name: Orcinus orcaType: MammalsDiet: CarnivoreGroup Name: PodAverage Life Span In The Wild: 50 to 80 yearsSize: 23 to 32 feetWeight: Up to 6 tonsSize relative to a bus: IUCN Red List Status: ? Data deficient LCNTVUENCREWEX Least Concern Extinct Current Population Trend: UnknownWhat are orcas? Orcas, or killer whales, are the largest of the dolphins and one of the world's most powerful predators. They're immediately recognizable by their distinctive black-and-white coloring. Smart and social, orcas make a wide variety of communicative sounds, and each pod has distinctive noises that its members will recognize even at a distance. They use echolocation to communicate and hunt, making sounds that travel underwater until they encounter objects, then bounce back, revealing their location, size, and shape.(Learn more about the unique culture of killer whales.)Hunting and dietThough they often frequent cold, coastal waters, orcas can be found from the polar regions to the Equator. They're at the top of the food chain and have very diverse diets, feasting on fish, penguins, and marine mammals such as seals, sea lions, and even whales, employing teeth that can be four inches long. They are known to grab seals right off the ice. They also eat fish, squid, and seabirds.Orcas hunt in deadly pods, family groups of up to 40 individuals. There appear to be both resident and transient pod populations of orcas. These different groups may prey on different animals and use different techniques to catch them. Resident pods tend to prefer fish, while transient pods target marine mammals. All pods use effective, cooperative hunting techniques that some liken to the behavior of wolf packs.ReproductionOrcas are protective of their young, and other adolescent females often assist the mother in caring for them. (Learn more about how grandmother orcas care for their children's offspring.)Mothers give birth every three to ten years, after a 17-month pregnancy. They give birth to one baby at a time, which may nurse for up to two years. In most cases, the bond between juvenile and mother will eventually weaken, and the young orca will go its own way, but in some pods, the juvenile may stay with the pod it was born into its entire life.As orcas surround a school of herring, they stay in close contact with calls, whistles, and echolocation clicks.Photograph By PAUL NICKLEN, Nat Geo Image CollectionPlease be respectful of copyright. Unauthorized use is prohibited.Orcas in captivityOrcas are highly intelligent, social mammals that have long been a part of marine park entertainment, performing shows for audiences. However, it's become increasingly clear that orcas do not thrive in captivity.They have evolved to swim up to 40 miles a day, foraging for food and exercising. They dive 100 to 500 feet, several times a day, every day. Whether they're born in the wild or in captivity, all orcas born have the same innate drive to swim far and dive deep. Artificial enclosures in captivity cannon offer that kind of range to orcas, contributing to boredom and stress. Orcas have been seen to develop stereotypies, also known as zoochosis—repetitive patterns of activity that have no obvious function, which range from self-mutilation to rocking and swaying. Usually related to stress and inappropriate habitats, stereotypic behavior has been documented in orcas in scientific research since the late 1980s.In the wild, orcas live in tight-knit family groups that share a sophisticated, unique culture that is passed down through generations, research has shown. In captivity, orcas are kept in artificial social groups. Captive-born orcas are often transferred between facilities, breaking up social relationships. The stress of social disruption is compounded by the fact that orcas in captivity don’t have the ability to escape conflict with other orcas, or to engage in natural swimming behaviors in pools.In 2013, the documentary film Blackfish laid bare the psychological toll of captivity, through the story of a wild-caught orca named Tilikum who had killed two trainers at SeaWorld Orlando. The film included testimony from former SeaWorld trainers and cetacean specialists, who argued that Tilikum’s stress directly led to his aggression towards humans.Did you know?Orcas pass their unique behaviors, like dialects, hunting strategies, and social dynamics, from generation to generation. — National GeographicTo catch their prey, pods or orcas will engage in intricate and coordinate hunting maneuvers, forcing a group of fish to the water's surface. — National Geographic These hunters are so fierce, they can successfully kill a blue whale, the largest animal on Earth. — National Geographic Two South African orcas, Port and Starboard, have been observed removing sharks' livers with near surgical precision.— National GeographicOrcas are just one of a handful of mammals that go through menopause. Scientists think grandmother orcas may have evolved this trait to help raise their "grandcalves."— National Geographic ShareTweetEmailRead This NextSingle orca seen killing great white shark for first time everAnimalsSingle orca seen killing great white shark for first time everA South African killer whale already famous for surgically extracting shark livers has a new trick up its sleeve—but it could harm shark populations.Why we cheered for nature to 'fight back' in 2023AnimalsWhy we cheered for nature to 'fight back' in 2023The internet cheered this year for animals that seemed to rebel against humans. This enthusiasm tells the story of a unique cultural moment.Menopause is rare among animals. Why do orcas go through it?AnimalsMenopause is rare among animals. Why do orcas go through it?Studying fin scrapes in a closed group of orcas shows that postmenopausal mothers put energy into helping their sons, but not daughters or grandchildren.Why are these orcas killing sharks and removing their livers?AnimalsWhy are these orcas killing sharks and removing their livers?When sevengill shark carcasses with pectoral tears and missing livers began washing up on the South African coast, questions abounded. 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量子化学程序ORCA的安装方法 - 思想家公社的门口：量子化学·分子模拟·二次元

思想家公社的门口：量子化学·分子模拟·二次元

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量子化学程序ORCA的安装方法

Author: sobereva

Date: December 21, 2018

Category: 量子化学,ORCA

量子化学程序ORCA的安装方法

文/Sobereva@北京科音

First release 2018-Dec-21 Last update: 2023-Oct-19

0 前言

ORCA是一款对学术用户免费但不开源的量子化学程序，发展迅猛，流行程度越来越高，用户越来越多。虽然ORCA的安装很简单，都不需要编译源代码，但还是有不少量子化学初学者经常问怎么安装，这里就统一说一下。当随着ORCA程序更新，导致最新版安装方法与本文存在较大差异时，本文也将同步更新。ORCA虽然有也有Mac版，但由于极其小众，安装方法这里就不提了。

ORCA官网是https://orcaforum.kofo.mpg.de，和ORCA论坛是在一起的。进去之后注册个新用户，登陆后就可以进入论坛，页面上方有Download按钮，进去就可以下载可执行程序和手册了。如果你注册ORCA论坛时验证码刷不出来，或者根本连ORCA官网都打不开的话，说明需以特殊姿势上网。ORCA程序的动态库版本尺寸较小，而静态库版本体积颇大（和版本关系也很大），对后者，在安装前应保证硬盘有很充裕空间。

为了测试安装后ORCA是否能正常运行，这里提供个简单的测试文件，将以下内容复制到比如test.inp里即可作为输入文件。此任务要求4核并行：

! BLYP def2-SVP noautostart miniprint pal4

* xyz 0 1

C 0.00000000 0.00000000 -0.56221066

H 0.00000000 -0.92444767 -1.10110537

H -0.00000000 0.92444767 -1.10110537

O 0.00000000 0.00000000 0.69618930

顺带一提，有些人用ORCA只是想算很常见类型的问题，但不会写关键词。最最简单的做法就是用Multiwfn产生ORCA的输入文件，超级容易，里面的关键词都是绝对最恰当的，见《详谈Multiwfn产生ORCA量子化学程序的输入文件的功能》（http://sobereva.com/490）。此文是一个用Multiwfn创建输入文件结合ORCA做计算的实例：《Simulating UV-Vis and ECD spectra using ORCA and Multiwfn》（http://sobereva.com/485）；此视频是一个利用Multiwfn这个功能的综合实例：《基于ORCA量子化学程序对分子做优化、振动分析、观看红外光谱、观看轨道的简单演示》（https://www.bilibili.com/video/av59599938）。

1 Windows版的安装

ORCA的Windows版只有64bit的，如果你还在坚持使用老掉牙的32bit Windows，就别指望用Windows版了，要么装64bit Windows系统，要么在现有的32bit Windows下用VMware虚拟机装个64bit Linux跑ORCA Linux版。

Windows版ORCA用的是分卷压缩。一定要确保所有part都下载完整（可以对比下载下来的文件和网页上的文件尺寸判断），然后放到一起进行解压。

ORCA是基于MPI方式进行并行运算的程序，目前的版本在Windows下是依赖于Microsoft MPI (MSMPI)库运行的，因此还要给系统安装MSMPI。不同的ORCA版本要求的MSMPI库的版本也不同，比如ORCA程序包的文件名带着msmpi10，就说明需要MSMPI 10.0才能运行。Google一下MSMPI 10.0就可以立刻找到MSMPI的下载地址，下载并安装之即可。

下面测试ORCA能否正常并行运行。将本文开头给的测试文件拷到某处，然后进入操作系统的命令行模式，输入比如D:\ORCA\orca H2CO.inp > H2CO.out来执行H2CO.inp并将输出信息输出到H2CO.out。注意输入文件要求并行计算时，必须像这样输入ORCA的绝对路径才行。如果计算中途的输出信息看起来很正常，最后也显示****ORCA TERMINATED NORMALLY****，就说明没问题。如果并行不正常的话，可能会看到输出信息是混乱交错的，这是由于各个进程没有真正协同工作所致。

附：在Windows下使用ORCA的最便捷方法

利用cmder可以令ORCA在Windows下的使用明显更方便，cmder是一个第三方的文本终端。首先去https://cmder.app下载Full版的cmder，然后解压到你平时安装应用程序的目录。之后进入操作系统的命令行窗口，在cmder的目录下，输入Cmder.exe /REGISTER ALL。从此在任意目录下点右键选cmder Here即可进入cmder命令行窗口，并且当前路径就是此文件夹。启动cmder窗口后，在cmder的标题位置点右键选Settings，在General页面里选择{bash::bash as Admin}，然后把cmder关了。从此之后，新开的cmder终端里的命令写法就和Linux的Bash环境下一样了，连awk、vi等常用工具都有。用文本编辑器打开cmder安装目录下的config\user_profile.sh，添加一行比如alias oo='D:/study/orca503/orca'，这里oo是你启动ORCA想用的自定义命令，后面是ORCA可执行文件路径。这样，进入cmder后就可以使用比如oo Roselia.inp |tee RAS.out来调用ORCA运行.inp文件，输出的信息不仅显示在屏幕上还同时输出到RAS.out里，比起在Windows的cmd或者powershell里运行ORCA方便省事得多。

2 Linux版的安装

下面的内容涉及到一些最基本的Linux常识性知识，如果你对Linux是零基础，看下面内容之前建议看看《Gaussian的安装方法及运行时的相关问题》（http://sobereva.com/439）的1.1节。

2.1 安装OpenMPI

ORCA在Linux下是通过OpenMPI这种MPI库实现并行的，并行方式运行ORCA之前需要先编译OpenMPI库。ORCA文件包的文件名当中直接体现了要求的OpenMPI库版本，比如文件名里有openmpi411就代表需要OpenMPI 4.1.1。所有版本的OpenMPI源代码都包可以在https://www.open-mpi.org上下载，比如4.1.1的下载地址为https://download.open-mpi.org/release/open-mpi/v4.1/openmpi-4.1.1.tar.bz2。

先检查机子有没有装gcc和gfortran编译器，没有的话必须先装上。比如对于CentOS或Rocky Linux，分别运行yum install gcc、yum install gfortran就能安装。特别要注意，如果只装了gcc而没装gfortran，虽然OpenMPI能正常编译完成，但是此时会由于没有Fortran的接口而导致之后ORCA没法正常并行运行。

用诸如tar -xf openmpi-4.1.1.tar.bz2命令解压OpenMPI压缩包，进入此目录，输入以下命令，OpenMPI就会被安装到/sob/openmpi411目录下

./configure --prefix=/sob/openmpi411 --disable-builtin-atomics

make all install -j

注：这里用-j是为了通过并行编译降低编译过程耗时。但如果编译中途出现诡异报错，去掉-j再试。

如果你的操作系统的shell是Bash（如CentOS、Rocky Linux就是），就编辑用户目录下的.bashrc文件，比如运行vi ~/.bashrc命令，将诸如以下两行加入到文件末尾

export PATH=$PATH:/sob/openmpi411/bin

export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/sob/openmpi411/lib

然后重新登录机子或者重新打开命令行，以上设置就生效了，可以输入比如mpiexec -V，如果正常显示出了OpenMPI的版本，说明已经装好了。之前解压出来的openmpi-4.1.1目录现在也可以删掉了。

2.2 安装ORCA

ORCA的Linux版分为静态库(static)版本和动态库(shared)版本。懂一些编程知识的人都知道差别是什么。ORCA包含一大批可执行文件，有很多子程序在多个可执行文件里被使用。如果开发者在编译ORCA时，这些被共用的子程序都被编译进每一个利用了它们的可执行文件里，就叫静态库版本，这种版本体积比较大。如果把将共用的子程序做成一个动态库文件，被各个可执行文件在实际运行的时候调用，就叫动态库或者共享库版本，这种版本体积比静态库版本要小。这两种版本在实际计算速度上没有可察觉的差别，因此建议使用动态库版本，下载耗时少而且省硬盘。动态库版本在文件包的名字里会有shared字样。

建议大家下载带着shared和.tar.xz字样的ORCA包，比如orca_5_0_3_linux_x86-64_shared_openmpi411.tar.xz。然后用

tar -xf orca_5_0_3_linux_x86-64_shared_openmpi411.tar.xz

命令即可解压之。

假设ORCA解压后的目录是/sob/orca503/，就在.bashrc文件里加入

export PATH=$PATH:/sob/orca503

export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/sob/orca503

重新进入终端令以上语句生效后即可运行ORCA，并行运行时必须写明ORCA的绝对路径，如：

/sob/orca503/orca test.inp > test.out

如果懒得每次都写绝对路径，可以在.bashrc里加上下面这句

alias orca='/sob/orca503/orca'

这代表令orca命令等价于/sob/orca503/orca。

2.3 其它

如果你在编译OpenMPI的时候提示找不到编译器，说明你机子里没装gcc，安装方法一Google就有。对于比如CentOS、Fedora系统，可以用yum install gcc来安装。

有些系统如CentOS自带了名为orca的带有图形界面的屏幕阅读器程序，直接输入orca命令启动的是那个程序，和本文的orca毫无联系。应当用rpm -e orca命令将自带的那个orca卸载掉。

如果你是在root用户下使用ORCA，由于OpenMPI的一个恶心的要求，必须每次执行的命令都带着-allow-run-as-root选项才行，这很烦人。可以在.bashrc里加入以下两行来避免，这在《root用户在用openmpi并行计算时避免加--allow-run-as-root的方法》（http://sobereva.com/409）里也说过：

export OMPI_ALLOW_RUN_AS_ROOT=1

export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1

如果你的机子里之前装有其它MPI库或OpenMPI的其它版本，且在终端里输入which mpiexec命令的时候指向的是那些库的目录，则ORCA有极大可能会无法正常并行，需要你恰当处理以避免其优先级盖过你自己新装的OpenMPI。具体怎么处理，关键取决于你当前机子里之前具体是怎么装的MPI库。如果你之前是把其它MPI库装到了你自定义的目录下而非默认的/usr/local/bin下面，你就把那个MPI库的目录名随便改一下，或者把那个MPI库在.bashrc里的配置语句注释掉（前面加#号）然后重新登录终端。如果其它MPI被你安装到了默认路径（如/usr/local下），可以把前文的$PATH:/sob/openmpi411/bin改为/sob/openmpi411/bin:$PATH、把$LD_LIBRARY_PATH:/sob/openmpi411/lib改为/sob/openmpi411/lib:$LD_LIBRARY_PATH，然后重新登录终端，之所以这样做会奏效是因为此时openmpi411的路径会先于其它路径出现在这俩环境变量里，会被优先利用。

如果想用强大的波函数分析程序Multiwfn（http://sobereva.com/multiwfn）对ORCA的计算结果进行波函数分析和观看轨道图形，运行orca_2mkl xxx -molden，就把ORCA计算时产生的xxx.gbw转化成了xxx.molden.input，此文件可以直接作为Multiwfn的输入文件。orca_2mkl是ORCA目录下自带的意义上类似于Gaussian的formchk的工具。如果把Multiwfn目录里的settings.ini里的orca_2mklpath参数设为当前机子里orca_2mkl可执行文件的实际路径，则Multiwfn还可以直接载入gbw文件，更方便了。

Multiwfn还可以基于ORCA的输出文件绘制光谱图，见《使用Multiwfn绘制红外、拉曼、UV-Vis、ECD、VCD和ROA光谱图》（http://sobereva.com/224）。但注意，如果在Windows下运行ORCA，不要用PowerShell，要么用cmd要么用cmder。因为PowerShell里通过重定向产生的ORCA输出文件默认是Unicode编码的，Multiwfn没法读取里面的信息。《OfakeG：使GaussView能够可视化ORCA输出文件的工具》（http://sobereva.com/498）介绍的OfakeG程序也同样不认Unicode编码。用cmder的方法前面已经说了，在Win 10里如果想方便快速地进入cmd，只需运行一个注册表配置文件即可，见http://bbs.keinsci.com/thread-22940-1-1.html。

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ORCA5 纯新手向入门指南0.4版 - 知乎

ORCA5 纯新手向入门指南0.4版 - 知乎切换模式写文章登录/注册ORCA5 纯新手向入门指南0.4版张宇辰我是一名分子光谱与计算化学博士Paramecium862022年5月于University of California, Davis在量化版的群中答疑也不知不觉到了第四个年头了。在建群初期时候尽我所能写了个高斯（Gaussian16）程序的新手指南（链接：https://pan.baidu.com/s/13QkF9cr7ur5eYAsyLZDTxA 提取码：61lt ），为了可以让更多新手朋友能更快的入门高斯。但是最近发现越来越多的小伙伴开始提一些有关ORCA的问题。所以就想着再写一个有关ORCA的入门指南。ORCA这个软件的功能繁多，远超高斯。但是有关ORCA的初级入门教程并不是太多。所以我会从不同类型的计算来简单的介绍一下ORCA5的输入文件的常规书写方法。同时会把ORCA5和高斯相似的任务来对比一下，这样对于高斯有一定了解的小伙伴可能会更容易理解。在讲解输入文件的同时也会提到一些ORCA独有的关键词。并且尽我所能给入门的小伙伴讲解一下关键词的含义。另外，我还要强调一下，ORCA5的说明书是写的非常详细的。（虽然有些东西查起来信息比较零碎），所以如果想知道更多详细的信息，还是千万要去自己读一下ORCA5的官方Manual.（https://orcaforum.kofo.mpg.de/app.php/dlext/?cat=1）ORCA官网需要注册才可以看。另外一个资源就是 Sob的各种博文。比如。http://sobereva.com/490 详谈Multiwfn产生ORCA量子化学输入文件的功能http://bbs.keinsci.com/thread-20800-1-1.html 使用ORCA做从头算动力学（AIMD）的简单例子文档比较长只截取目录部分，完整文档见本文附件下载。ORCA5 纯新手向入门指南0.2.pdf3.2M · 百度网盘ORCA5 纯新手向入门指南0.4.pdf3.2M · 百度网盘编辑于 2022-09-14 13:59新手入门计算化学量子化学赞同 4614 条评论分享喜欢收藏申请

ORCA tutorials - Compatible with ORCA 5.0! — ORCA tutorials 5.0 documentation

First steps

Installing ORCA

Hello water! Your first ORCA calculation

Input and Output

Running a calculation in parallel

Using Avogadro as a GUI

Solving common issues

Properties

Single point energies

Geometry optimization

Vibrational frequencies

Thermodynamics

Implicit Solvation Models

Correlation energy

Relativistic corrections

Reactivity

Finding transition states with NEB-TS

Calculating accurate energy barriers

Kinectic Isotope Effects

Plotting Fukui functions

Spectroscopy

Infrared and Raman

UVVis spectroscopy

Electronic Circular Dichroism

Spin-orbit coupling

Predicting EPR

NMR spectra

Multiscale methods

Starting with Multiscale models - QM/XTB ONIOM

ONIOM methods beyond QM/XTB

Multiscale NEB-TS for transition states

ORCA tutorials

ORCA tutorials - Compatible with ORCA 5.0!

View page source

ORCA tutorials - Compatible with ORCA 5.0!

Here you will find tutorials on how to perform calculations using ORCA. These are aimed for new users and people who want to get introduced into basic molecular modeling.

For more detailed documentation, please go to the documentation section and for specific hints, go for the tricks and tips section.

These tutorials are divided in four main topics:

First steps

Some very basic information. If you never used ORCA before, maybe it is best to start here, otherwise you can just skip and go to the next sections.

How to start? Installing ORCA | Hello water! Your first ORCA calculation

Dealing with files? Input and Output

Want to go faster? Running a calculation in parallel

Help with visualizing? Using Avogadro as a GUI

Problems? Solving common issues

Properties

Single point energies

Geometry optimization

Vibrational frequencies

Thermodynamics

Implicit Solvation Models

Correlation energy

Relativistic corrections

Reactivity

Finding transition states with NEB-TS

Calculating accurate energy barriers

Kinectic Isotope Effects

Plotting Fukui functions

Spectroscopy

Infrared and Raman

UVVis spectroscopy

Electronic Circular Dichroism

Spin-orbit coupling

Predicting EPR

NMR spectra

Multiscale methods

Starting with Multiscale models - QM/XTB ONIOM

ONIOM methods beyond QM/XTB

Multiscale NEB-TS for transition states

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Killer whale | Definition & Facts | Britannica

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Skip to contentSearchShopGamesPuzzlesActionFunny Fill-InVideosAmazing AnimalsWeird But True!Party AnimalsTry This!AnimalsMammalsBirdsPrehistoricReptilesAmphibiansInvertebratesFishExplore MoreMagazinehistoryScienceSpaceU.S. StatesWeird But True!Subscribemenuorca galleryPlease be respectful of copyright. Unauthorized use is prohibited.Please be respectful of copyright. Unauthorized use is prohibited.Please be respectful of copyright. Unauthorized use is prohibited.Please be respectful of copyright. Unauthorized use is prohibited.1 / 41 / 4Orcas hunt everything from fish to walruses, seals, sea lions, penguins, squid, sea turtles, sharks, and even other kinds of whales. Orcas hunt everything from fish to walruses, seals, sea lions, penguins, squid, sea turtles, sharks, and even other kinds of whales. Photograph by Bspujari, DreamstimeAnimalsMammalsOrcaSix tons of pure power whacks an ice floe floating in cold Arctic waters. The seal lying on top of the ice doesn't stand a chance. Knocked into the sea, the seal becomes a meal for one of the ocean's top predators—the huge orca, or killer whale.Common Name: Orca (Killer Whale)Scientific Name: Orcinus orcaType: MammalsDiet: CarnivoreGroup Name: PodAverage Life Span In The Wild: 50 to 80 yearsSize: 23 to 32 feetWeight: Up to 6 tonsOrcas hunt everything from fish to walruses, seals, sea lions, penguins, squid, sea turtles, sharks, and even other kinds of whales. Depending on the season and where they are, their diet varies—some orcas eat more fishes and squid than seals and penguins. But wherever they are in any of the world's oceans, average-sized orcas may eat about 500 pounds (227 kilograms) of food a day. Orcas have many hunting techniques, and bumping seals off ice is just one of them.Often referred to as wolves of the sea, orcas live and hunt together in cooperative pods, or family groups, much like a pack of wolves. They work together as they hunt. Groups of orcas cooperate to herd fish into a compact area so that they're easier to eat. They will also slap their tails onto the water's surface, causing a wave to wash prey, such as penguins or sea lions, off ice floes and into the water. Sometimes a pod of whales will join forces to surround a larger animal, such as a blue whale. They chase, bite, and wear it down until it becomes a meal.Orcas' teeth, numbering about 45 and each measuring about 3 inches (7.6 centimeters) long, are shaped for ripping and tearing prey. Orcas do not chew their food. They can swallow small seals and sea lions whole. The prey slides down the orcas' throats! Bigger prey is eaten in chunks. The color pattern of orcas may help them sneak up on and attack their prey. Their backs are black, their stomachs are white. Animals looking down on an orca from above, such as a seal on an ice floe, might not see it because the whale's dark back blends with the water below.Check out where orcas live.National Geographic MapsPlease be respectful of copyright. Unauthorized use is prohibited.On the other hand, the whale's white underside blends with the light streaming down into the sea from the surface, making it hard to spot from below. With orcas camouflaged so well, those prey fish, penguins, or seals are likely to miss the danger heading their way, as the killer whale once again proves it is the oceans' superbly designed hunter.1:33Orca Back ScratcherEveryone enjoys a good back scratch now and then—even orcas will take a break to rub their backs on pebbles.Explore more!Amazing AnimalsWatch to discover interesting facts about animals from all over the world.Comeback crittersSee how animal species in trouble have come back from the brink of extinction.Save the Earth tipsFind out how you can help make a difference.Endangered Species ActHow this 1973 law protects animalsLegalTerms of UsePrivacy PolicyYour California Privacy RightsChildren's Online Privacy PolicyInterest-Based AdsAbout Nielsen MeasurementDo Not Sell My InfoOur SitesNational GeographicNational Geographic EducationShop Nat GeoCustomer ServiceJoin UsSubscribeManage Your Subscription Copyright © 1996-2015 National Geographic SocietyCopyright © 2015-2024 National Geographic Partners, LLC. All rights reserved

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orca 在英语-中文（简体）词典中的翻译

orcanoun [ C ] uk

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/ˈɔː.kə/ us

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killer whale

虎鲸（同 killer whale）

(orca在剑桥英语-中文（简体）词典的翻译 © Cambridge University Press)

orca的例句

orca

Another example is the hunting practices of orcas (known as carousel feeding).

来自 Wikipedia

该例句来自维基百科，在CC BY-SA许可下可重复使用。

The average lifespan of a wild female orca is 60 to 80 years.

来自 Wikipedia

该例句来自维基百科，在CC BY-SA许可下可重复使用。

Orcas, the largest species of dolphin, have been involved in fatal attacks on humans in captivity.

来自 Wikipedia

该例句来自维基百科，在CC BY-SA许可下可重复使用。

Orca can follow strings of commands, up to a maxiumum of five at a time.

来自 Wikipedia

该例句来自维基百科，在CC BY-SA许可下可重复使用。

Because the walrus is a smaller animal than the orca, it must be somewhat closer to the observer to have the same visibility.

来自 Cambridge English Corpus

She is now being trained with the other orcas.

来自 Wikipedia

该例句来自维基百科，在CC BY-SA许可下可重复使用。

By experimenting with different temperature distributions in the layered atmosphere, one can discover numerous situations that convert an orca or a walrus into a merman.

来自 Cambridge English Corpus

The orca has a behaviour pattern that lends itself to excellent merman mirages.

来自 Cambridge English Corpus

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orca, at killer whale

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a type of food similar to a hamburger but made without meat, by pressing together small pieces of vegetables, seeds, etc. into a flat, round shape

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Facts about orcas (killer whales) - Whale & Dolphin Conservation USA

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HomeSearchWhy save whales & dolphins? Whale and Dolphin Species Guide Conservation and Research Projects Climate Giants Facts, Figures & VideosOur goals Stop cruelty Stop whaling End captivity Stop dolphin hunts Create safe seas Prevent bycatch Create healthy seas Strandings Vessel strikes Critical habitat PollutionSupport our work Donate Membership Adopt Renew An Adoption Shop Donate crypto Donate A Vehicle Include a gift in your WillAbout us Our team How we spend your money Diversity, Equity & Inclusion Community Guidelines Get Involved Contact us Contact Us Press & mediaWDC ShopPolicy Saving the endangered North Atlantic right whale Saving the southern resident orcasScience & Outreach Marine Animal Rescue and Response Education Meet Delilah – Our Inflatable North Atlantic Right Whale Whale Sense – Responsible Whale Watching See a Spout – for Recreational Boaters Sharing the Seas – Safe Boating for SailorsNewsBlogs

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Facts about orcas (killer whales)

Home > About whales & dolphins > Facts about orcas (killer whales)

Orcas (also known as killer whales) are marine mammals. They belong to the sub-order of toothed whales (known as odontocetes) but are also the largest member of the dolphin family.

Orcas are incredibly popular as they are the most widely distributed of all whales and dolphins, found in every single ocean! They are very familiar with their black and white colouring but actually, depending on where they live, have very different appearances, behaviour, ways of communicating and diet! Find out some amazing facts below about the incredible orcas.

Ten facts about orcas (killer whales)

Orcas are the largest member of the dolphin family.

A male orca can be nearly 33 feet (10 meters) in length and weigh around 22,000 pounds (10,000kg).

Orcas are highly intelligent and able to coordinate hunting tactics.

Female orcas are thought to live to 80 years of age or more.

The dorsal fin of a male orca is up to 6 feet (2 meters) tall.

Orcas are extremely fast swimmers and have been recorded at speeds of up to 33.5 mph (54 kph).

A wild orca pod can cover over 99 miles (160 kilometers) a day, foraging and socializing.

They were give the name "killer whale" by ancient sailors who saw them preying on large whales.

Orcas are still hunted in some countries, such as Greenland.

Different kinds of orcas are called "ecotypes". They hunt specific prey and live in different parts of the world.

Why are orcas called 'killer whales' when they are dolphins?

Dolphins and whales are closely related. Orcas were given the name ‘killer whale’ by ancient sailors’ observations of groups of orcas hunting and preying on larger whale species. They called orcas ballena asesina, or ‘killer whale.’ Their Latin name, Orcinus orca, also reflects this observation of orcas feeding on large whales. Orcinus translates to ‘of the kingdom of the dead,’ and orca refers to a kind of whale. We know that orcas are top predators, yes, but not the vicious ‘whale killers’ that the ancient mariners thought them to be. If you could give orcas another name, what would you call them?

What do orcas eat?

Looking at all populations, orcas are generalist eaters, consuming fish, seals and sea lions, dolphins and porpoises, sharks and rays, large whales, cephalopods (octopods and squids), seabirds and more. However, some orcas specialise on specific prey, and it turns out orcas are picky eaters! Once they’ve learned what their family eats, they aren’t likely to switch diets.

How do orcas sleep?

Orcas sleep in a very different way to humans. We have a breathing reflex and when we sleep or become unconscious, we continue to breath automatically. Orcas cannot sleep in this way, they have to remain conscious, even when they are sleeping! This is because their breathing is not automatic - they have to actively decide when to breath, and so they must be conscious even when sleeping. If like us, orcas went into a deep unconscious sleep, they would stop breathing and suffocate or drown.

To get around this, orcas only allow one half of their brains to sleep at a time; the other half stays alert enabling them to continue breathing whilst looking out for dangers in the environment. They only close one eye when they sleep; the left eye will be closed when the right half of the brain sleeps, and vice versa. This type of sleep is known as unihemispheric sleep as only one brain hemisphere sleeps at a time. Orcas periodically alternate which side is sleeping so that they can get the rest they need without ever losing consciousness. When sleeping, orcas swim very slowly and steadily, close to the surface.

How do orcas communicate?

In orca populations, knowledge is passed down to younger individuals from their elders – what to eat and were to find it, how to catch it, who to avoid, vocalisations and calls unique to pods and family groups, and the distinct ‘accent’ of the population. Having multiple prey items to choose from probably led to the niche specialisations we see today – millions of year ago, different groups started eating different things to avoid competing for the same food. Now these groups are genetically different, in addition to their unique appearance and cultures.

What threats do orcas face?

Orcas worldwide face a number of threats. They get caught in fishing nets and gear accidentally, face problems with toxic waste and pollution in the sea. Increase in boat traffic can result in collisions with orcas and an increase in underwater noise pollution.

In some regions – Greenland, Japan, Indonesia, and some Caribbean islands – they are still victims of whaling efforts. Historically, populations in the Pacific Northwest and North Atlantic were targeted for live captures to be sold to oceanariums like SeaWorld. The Southern Residents were extensively targeted and still struggle to recover – they have never come close to regaining their pre-capture population numbers. Orcas in the Pacific waters off Russia are still captured and sold into captivity.

Different types of orcas

Having multiple prey items to choose from probably led to the niche specialisations we see today – millions of year ago, different groups started eating different things to avoid competing for the same food. Now these groups are genetically different, in addition to their unique appearance and cultures.

Scientists now recognise several kinds of orcas (called ecotypes). They hunt specific prey and live in different parts of the world. Find out more about them.

How does WDC help orcas?

WDC works to protect orcas, and their homes, across the globe. From ending captivity to dam removal efforts in the Pacific Northwest, WDC will not stop until all orcas, whales, and dolphins are safe and free.

Northern resident orcas - Vancouver Island, Canada

Our Adopt an Orca programme helps support the work of Orcalab, the longest-running orca research project in the world.

Far East Russia Orca Project - Russia

Russian researchers are studying these amazing whales which are still a target for marine parks.

Southern Resident orcas - Washington State, USA

We are supporting efforts to restore habitat for wild salmon, the main food for this endangered group of orcas.

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【中文翻译】量子化学软件ORCA快速入门指南 | 墘青

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【中文翻译】量子化学软件ORCA快速入门指南

发表于

2019-12-11

更新于

2020-01-07

分类于

ORCA

本文原文是2018年3月Frank Neese和Christoph Riplinger等人编著的Jump-Start Guide，适用的ORCA版本为4.1，不过其中的大部分内容应该对4.0以后的版本是通用的。大家可以放心使用。

限于译者的业务水平限制，本书中不可避免地存在翻译不当的地方。英文原文的文档可以在这里找到。原版ORCA手册可以在这里下载。原作者关于CASSCF的教程可以在这里下载。欢迎读者通过邮件联系指正！

读者使用本文内容时请注意规范地引用本文。参考引用方式在本文的pdf版中已经给出，各位读者可以自行下载。

本文旨在为想快速入门量子化学软件套装ORCA（后文中用ORCA指代）的用户提供指南，并不能替代ORCA用户手册。

运行ORCA的通用流程

确保你系统中ORCA所在的路径在环境变量中

取得一个ACSII编码的输入文件，例如MyJob.inp。

运行命令orca MyJob.inp >& MyJob.out &。这个命令至少会产生MyJob.out和MyJob.gbw两个文件。MyJob.gbw是一个包含了分子结构、基组和轨道信息的二进制文件，它对于重新开始计算任务或者把前一个计算任务的结果用于后一个的输入来说都是必要的。

输入文件

输入文件的通用结构如下所示：

1234567891011#井号后的内容是注释，你可以想写什么写什么! {Keywords} #控制了方法、基组、工作类型! moread #备选项：让程序从已有的分子轨道开始计算需要%moinp关键词%moinp “MyInp.gbw” #备选项：在此处输入已有的轨道信息%maxcore 4096 #备选项：以MB为单位，限制使用内存的大小%base “MyBaseName” #备选项：规定临时文件的文件名* xyz {Charge} {Mult} #输入坐标类型，电荷和自旋多重度C 1.23 16.481 -9.87 #笛卡尔坐标的默认单位是埃* #坐标输入区结束$new_job#可以新建一个任务，以此类推

关键字可以按任意顺序给出，也不需要放在一行上，并且不区分大小写。输入的分子轨道的基组不需要与要执行的计算的基组相同；并且也不需要与输入文件中的分子结构完全匹配（但原子个数、类型及其顺序必须匹配）。

坐标输入

输入文件中的坐标有两种写法：笛卡尔坐标和内坐标。

笛卡尔坐标：

12345! Angs or Bohrs #备选项：默认单位是埃* xyz {charge} {multiplicity}C 0.0 0.0 0.0 #这个原子的笛卡尔坐标O 0.0 0.0 1.128*

内坐标：

123* int {charge} {multiplicity}AT NA NB NC R A D *

其中各缩写的意义是：

缩写

含义

原子种类

距离

角度

二面角

实际距离

角度制角度

角度制二面角

也可以直接从外部文件读取坐标：

1*xyzfile {charge} {multiplicity} myCoordinateFile.xyz

charge是分子的总电荷，multiplicity是分子的自旋多重度（等于分子总自旋数的两倍再加一）。注意，对于开壳层体系来说，一般进行的是不限制自旋的计算，请不要保留实际的自旋多重度。

你也可以输入并运行对于一系列结构的计算，详细的见手册。

基组

ORCA中使用! {BasisSet}来指定基组。支持的基组有：

1234BasisSet= def2-SVP, def2-TZVP, def2-TZVPP, def2-QZVPP, ma-def2-SVP, ma-def2-TZVP, ma-def2-TZVPP, ma-def2-QZVPP, cc-pVnZ, aug-cc-pVnZ, cc-pCVnZ, aug-cc-pCVnZ (n= D,T,Q,5,6)

推荐在使用后HF和密度泛函计算时使用def2系列基组。

在默认情况下，ORCA中的基组会启用ECP赝势。Def2系列基组会自动为铷（37号元素）到氡（86号元素）加载Stuttgart-Dresden等效核势。

手册中记录了许多其他的基组。基组可以从文件读取或手动输入，也可以使用（！PrintBasis）来输出基组。修改过的基集可以使用以下方式输入：

1%basis GTOName “MyGTOBasis.bas” end

基组文件的格式实质上是来自于GAMESS-US的EMSL库的格式。ORCA能接受非标准的基组，并将它们标准化。标准化基组可由！PrintBasis输出。特定原子或原子类型的单个基础集也可以在输入中给出，如手册中所述。

辅助基组

使用了RI（密度拟合）近似的方法需要一个辅助的基组。例如，纯密度泛函的计算就是默认在开启RI的模式下运行的，因此，辅助基组在很多时候是必须的。ORCA中可用以下关键词指定辅助基组。

1! {AuxBasisSet}

以下是关于规定辅助基组的一些细节：

1AuxBasisSet=def2/J, SARC/J

以上关键词适用于开启了RI的密度泛函（包括GGA和meta-GGA）的Coulomb积分计算。其中，SARC/J适用于标量全电子相对论计算。

1AuxBasisSet= def2-SVP/C, def2-TZVP/C, def2-TZVPP/C, def2-QZVPP/C, cc-pVnZ/C, aug-cc-pVnZ/C (n=D,T,Q,5,6)

以上关键词适用于MP2和耦合簇方法的电子相关能计算。

1AuxBasisSet= def2/JK, cc-pVnZ/JK, aug-cc-pVnZ/JK (n=T,Q,5)

适用于HF和杂化泛函的Coulomb积分和交换积分

若既需要算电子相关能计算，又需要解自洽场方程，可以指定两个辅助基组。

1! AutoAux

该命令可以自动构筑较通用的辅助基组，可同时满足Coulomb积分、交换积分和电子相关能的计算。该基组准确，但也明显比特地优化过的基组要大。在不确定该用什么基组时或非标准轨道体系中比较实用。

密度泛函

在ORCA中使用密度泛函的通用关键词如下所示：

1! {Functional} GridN NoFinalGrid {VDW}

其中，Functional可以是：

泛函类型

泛函

局域密度近似方法

LSD, HFS, …

广义梯度近似方法

BP=BP86, PBE, PW91, OLYP, OPBE, BLYP, PWP, …

含动能密度的广义梯度近似法

TPSS, revTPSS, M06L, …

杂化泛函

B3LYP, PBE0, X3LYP, BHandHLYP, B3P, B3PW, …

距离分隔杂化泛函

wB97, wB97X, CAM-B3LYP, LC-BLYP

杂化含动能密度泛函

TPSSh, TPSS0, M06, M062X, …

双杂化泛函

RI-B2PLYP, RI-MPW2PLYP, RI-B2T-PYLP, RI-B2K-PYLP, RI-B2GP-PLYP

以上的方法都适用于无RI的情况。在RI下，使用LDA和GGA需要一个辅助基组（/J）；使用双杂化泛函也需要一个辅助基组（/C）。在手册中记录有更多的基组。

12GridN= Grid1, Grid2, …, Grid7NoFinalGrid= Do not use a larger grid for the final energy, alternatively use FinalGridN (N = 0-7)

默认情况是结合使用Grid2（110个格点）和Grid4（302个格点）

1234VDW= D3BJ #使用Becke Johnson阻尼的Grimme原子对色散校正（推荐） D3Zero #无阻尼的原子对色散校正 D2 #Grimme原子对色散校正

用于优化的组合式方法

1! HF-3c, PBEh-3c, B97-3c

上述的三个方法是Grimme发展的较便宜的组合式方法，专为在小基组下进行结构优化而设计。这些方法都包括对DFT-D3、BSSE、基组不完备性的校正项。

#自洽场方程的计算

1! {SCF-Keywords}

123456789101112131415SCF-Keywords= SP #单点能计算 NormalSCF #正常自洽场收敛标准 TightSCF #严格的自洽场收敛标准 VeryTightSCF #严格的自洽场收敛标准 SlowConv #预期收敛较慢 LShift #开启电平转换 SOSCF #打开二阶近似自洽场 NRSCF #打开牛顿-拉夫森自洽场 DIIS #打开DIIS Direct #直接积分模式 Conv #传统积分模式 RHF #闭壳层计算 UHF #非限制性自旋计算 ROHF #限制性开壳层计算，需要更多输入参数

除非涉及过渡金属，否则默认情况是DIIS和SOSCF的组合。

同时默认运行单重态封闭壳，且更高的多重性旋转不受限制。

复合体KDIIS SOSCF通常是快速收敛的理想选择，但可能不如电子难物种的默认值强。

强大的近似：RI

1! RI

为纯泛函而设计，默认开启，若需关闭请输入NoRI

1! RIJCOSX

为HF方法和杂化泛函而设计的强大的近似。会用RI来处理Coulomb积分，用半数值法处理交换积分。需要使用辅助基组（/J）和X格点来用半数值法处理交换积分。格点控制方法如下：

1GridXN #N = 1-9 e.g. GridX6

1! RI-JK

完全用RI来处理Coulomb积分和交换积分。需要辅助基组（/JK），同时不太适用于大体系。

多组态自洽场方法

CASSCF方法不适合心理脆弱的人！它往往要求使用者仔细检查轨道并频繁地需要手动调整来让自洽场收敛。考虑到情况复杂，我们在另一份文档中准备了一份CASSCF的教程来帮助用户解决最常见的一些问题。手册中也提供了许多额外的信息。

在大多数比较基础的情况中，只要使用以下关键词就好：

123456%casscf nel n #工作区电子数 norb m #工作区轨道数 nroots N #平均状态数 nevpt2 true #计算二阶动力学校正能end

溶剂化模型

123! CPCM({Solvent})或! CPCM

其中，溶剂包括：

1234Solvent = Water,Acetonitrile, Acetone, Ammonia, Ethanol, Methanol, CH2Cl2, CCl4, DMF, DMSO, Pyridine, THF, Chloroform, Hexane, Toluene

只使用CPCM关键词会使用无限电介质模型。若需使用SMD模型，则可以使用以下命令来使用ORCA内置的179种溶剂。

12345!CPCM%cpcm smd true #默认情况下关闭 solvent “Name”end

你也可以手动指定溶剂化参数，详情请见手册。

Møller-Plesset微扰理论

1! MP2, SCS-MP2, F12-MP2, RI-MP2, RI-SCS-MP2, F12-RI-MP2, DLPNO-MP2, F12- DLPNO-MP2, OO-RI-MP2, OO-RI-SCS-MP2, MP3, RI-MP3, SCS-MP3, RI-SCS-MP3

并注意设置缓存空间：

1%maxcore 2048 #需要较大的内存

若需在使用微扰法时采用RI来加速计算，那么需要一个辅助相关基组（/C）。除此以外，RIJCOSX和RI-JK也可以用来加快自洽场计算，当然同样也需要相对应的辅助基组。无论是否使用RI，ORCA都支持MP2方法的解析梯度。

耦合簇方法

1! {CC-Variant} Extrapolate(n/m,bas)

关键词extrapolate可以自动将标准化基组的计算结果外推到完备基组下的结果。

1%maxcore 2048 # higher maxcore required

具体的耦合簇方法包括：

1CCSD, CCSD(T), QCISD, QCISD(T)

1CCSD-F12, CCSD(T)-F12, QCISD-F12, QCISD(T)-F12

F12方法需要与之对应的基组(‘-F12’ and ‘-F12/CABS’)

1CCSD-F12/RI, CCSD(T)-F12/RI, QCISD-F12/RI, QCISD(T)-F12/RI

在使用RI的时候，除了与F12对应的基组，还需要一个常规的辅助基组（/C）。建议将辅助基组选的比F12对应基组稍大一些。如! cc-pVDZ-F12 cc- pVDZ-F12-CABS cc-pVTZ/C。

1CPF/1, NCPF/1, CEPA/1, NCEPA/1

1DLPNO-CCSD, DLPNO-CCSD(T), DLPNO-QCISD, DLPNO-QCISD(T)

ORCA是支持省时省力的DLPNO-CCSD方法的先驱。使用DLPNO方法时需要一个辅助基组（/C）

接下来解释Extrapolate(n/m,bas)中两个参数的含义。

1n/m: 主要数字的组合, n,m = 2-5; n < m

此关键词将SCF和CC-Variant能量外推至完备基组。手册中介绍了更多的外推方法。

1bas: cc, aug-cc, cc-core, ano, saug-ano, aug-ano, def2

耦合簇密度可用于闭壳层和开壳层体系（在DLPNO情况下也是如此），但ORCA不支持耦合簇的解析梯度和Hessian矩阵。

相对论计算

通用关键词为：

1! {RelMethod} {BasisSet} {AuxBasisSet}

其中：

1RelMethod= ZORA, DKH, DKH2, ZORA/RI

1BasisSet = ZORA-def2-XVP, DKH-def2-XVP, ma-ZORA-def2-XVP, ma-DKH-def2-XVP (XVP代表所有def2系列基组)

以上这些是对相对论计算做了适配的def2系列基组，支持从氢（1号）到氪（36号）元素。

1SARC-DKH-TZVPP, SARC-ZORA-TZVPP

以上两个基组应和DKH2或ZORA一同使用，支持氙（54号）以后的元素。

1AuxBasisSet= SARC/J

手册中介绍了更多可用的基组。自旋-轨道耦合可通过准简并微扰或线性响应理论在各种体系下得到得当的处理。ORCA不使用相对论转子的两分量或四分量计算（作者根本不喜欢这些方法）。

结构优化

1! {OptMethod} TightOpt

其中，TightOpt关键词可增加收敛标准，默认是NormalOpt。

OptMethod 包含以下几种：

关键词

含义

Opt

在内坐标下进行标准的优化

Copt

在笛卡尔坐标下进行优化

OptTS

进行寻找过渡态的优化

ScanTS

首先进行柔性扫描随后自动进行寻找过渡态的优化

手册中还记载了有限优化，势能面扫描，最小能量交叉点优化，QM/MM优化等许多其他优化选项。

频率计算

1! Freq

该关键词可进行解析频率计算。

1! NumFreq

进行数值频率计算。

并行

1! palN

该命令可以令ORCA使用N个处理器核心并行执行计算任务，不过需要安装MicrosoftMPI（Windows）或OpenMPI（Linux）。其中N= 2 – 8, 16, or use

也可以用代码块的形式定义并行数。

1%pal nprocs N end

其中N为任意整数。

激发态计算

许多ORCA模块都可以计算激发态，且都能够在各种理论水平上产生各类吸收光谱和圆二色性光谱。不过仅TD-DFT/CIS具有解析梯度。

时变密度泛函理论（TD-DFT）

123456%tddft NRoots 10 #激发态数量)MaxDim 100 #扩展空间最大大小TDA true #是否使用Tamm-Dancoff近似)Triplets true #是否对闭壳层体系计算三重激发end

请注意，此输入方式对于在Hartree-Fock框架下进行CIS或RPA计算也有效。手册中具体讨论了许多其他加快TD-DFT计算、色散校正、解析梯度的选项。该输入可与RIJCOSX一起使用，但不能与RI-JK一起使用（但有类似RI-JK的选项）。

运动耦合簇理论

1! EOM-CCSD

或者

1%mdci doeom true end

同时也必须规定激发态数量和其他选项。EOM还能够计算电离能，并且可以处理RHF和UHF参考函数。对于UHF参考来说，由于虚拟激发受到强烈的自旋污染，因此必须谨慎对待虚拟激发的DOMO。如手册中所述，某些关键词也可以使用COSX近似。与TDDFT不同，过渡属性需要额外的计算量，尽管在计算结束时会打印出便宜的近似值。

12345678%mdci NRoots 10 NDav 20 #将最大区域定义为NDav*NRoots DoRootwise true #一次计算一个激发态，通常更稳定 CCSD2 #具有MP2成分的EOM，仅用于RHF参考 FollowCIS true #遵循CIS的解而非能级顺序 DoTDM true #计算过渡态性质end

计算激发态的更便宜却准确的选择是调用EOM（STEOM）的相似变换版本：

1! STEOM-CCSD

或者

1%mdci dosteom true end

关键字NRoots，NDav和DoRootwise的功能与EOM的情况相似。一些STEOM专用关键字包括

12345%mdci DoTriplet true OThresh 0.001 #填充区域的CIS截断系数 VThresh 0.001 #空区域的CIS阶段系数end

Triplet选项仅适用于闭合壳计算。STEOM方法需选择活跃工作区来定义相似度转换，这是自动完成的，但也可以手动设置参数，其中最重要的参数是已占用和虚拟空间的CIS中止参数。对于闭壳计算，可以结合基态的DLPNO-CCSD计算执行EOM和STEOM，然后将其转换为规范基组下的结果，请参见手册中的bt-PNO选项。

限制性开壳层CIS和ROCIS/DFT

1234%rocis NRoots 10 MaxDim 100end

上述代码块可以运行在RHF或者高自旋ROHF参考函数下进行CIS计算。

12345678! B3LYP/BHLYP%rocis NRoots 10 MaxDim 100 DoDFTCIS true #唤出ROCIS/DFT计算 DFTCIS_c = 0.20, 0.40, 0.30 #B3LYP的参数end

上述的代码可以运行ROCIS/DFT计算。

另外，也可以在准简并微扰理论（QDPT）的框架内处理相对论效应或自旋轨道耦合（SOC）。许多其他选项可用于加速ROCIS的计算并控制计算输出。这些在手册中有详细的讨论。

N电子价态微扰理论（NEVPT2）

在使用任何有效的CASSCF输入的基础上，可以用很简单的关键词来设置高度收缩或完全内部收缩的NEVPT2计算。

12!NEVPT2, RI-NEVPT2 #高度收缩!FIC-NEVPT2, DLPNO-NEVPT2 #完全内部收缩

在％CASSCF代码块和NEVPT子块中可以对计算进行非常精确的设置（例如F12校正，RI近似等），详细信息请参见手册。NEVPT2可计算许多特性和光谱。CASSCF教程（可从我们的网站下载）涵盖了有关该主题的许多示例。

多参考构象相互作用（MRCI）

orca_mrci模块中包含传统的不收缩的MRCI方法，也具有大量的中止选项；并允许计算各种光谱和属性（SOC，SSC，MCD，g张量，D张量等）。我们的CASSCF教程和手册中有大量这种示例。输入文件中至少应该包含一套轨道和多重度。

1234567891011!MORead Allowrhf NoIter #从CASSCF、HF中读入任一轨道%moinp “start.gbw”%mrci citype MRCI #MRCI, SORCI, MRDDCI3, MRDDCI2,MRDDCI1,... newblock M * #多重度代码块，*可以用IRREP替代 ref CAS(n,m) end #参考波函数，也可以用RAS或CFG NRoots N end end

除了不收缩的MRCI，ORCA中的orca_autoci组件含有完全内部收缩的MRCI。其输入和标准的CASSCF输入非常像，它的参考波函数必须是CAS-CI型。

12345678910!MORead CASSCF NoIter #读取CASSCF轨道%moinp “start.gbw”%autoci citype FICMRCI #FICMRCI, FICDDCI3, FICMRCEPA0 nel n #有效电子数目 norb m #有效轨道数目 Mult M #多重度 NRoots Nend

收缩和未收缩的MRCI方法都可以与RI结合使用。通常来说，MRCI计算非常昂贵，因此应谨慎设计计算任务。

光谱性质和其他性质的计算

电极矩和极化率

12345%elprop dipole true #计算偶极矩 quadrupole true #计算电四极矩 polar 1 #用解析导数计算极化率end

此输入块将产生偶极矩矢量（以a.u.和Debye表示），包括有关旋转参数，四极矩（作为对角化全张量形式）的一些信息，并运行CP-SCF计算以获得极化率张量（对角化的，以笛卡尔坐标给出）。请注意，极化性的解析导数仅在HF和DFT级别的方法下可用。对于其他方法，ORCA可将极化率计算为有限差分。

1234%elprop polar 3 #用纯数值梯度计算极化率 efield 1e-5 #此值被用于有限差分中，需要手动调整end

为此，就像所有使用数值梯度的情况一样，强烈建议使用非常严格的SCF标准（VeryTightSCF）。对于内置了偶极矩的解析倒数的方法（如MP2）来说，极化率可以用混合解析/数值导数来求解，只需使用与上述相同的输入，但输入polar 3。

核磁共振参数

1! NMR

HF和DFT及以上等级的方法（不包括范围分隔的混合方法）以及RI-MP2和双杂交DFT功能（带有RI）都可以用于计算磁屏蔽。TPSS和M06L通常是一个不错的选择。同时支持隐式溶剂化（CPCM）。建议将pcSseg-n基组与def2/JK基组组合使用（即使使用非杂化泛函）。对于RIJCOSX，应使用较大的格点，例如：

1234! GridX6 NoFinalGridX%eprnmr GIAO_2el GIAO_2el_RIJCOSX end #也会为GIAO积分使用RIJCOSX，默认使用GIAO_2el_RIJK

请记得用相同的方法和基组对参考分子（例如四甲基硅烷）进行计算，随后可计算化学位移：$$\delta_{mol}=\sigma_{ref}-\sigma_{mol}$$。更多功能和选项请参考手册。

HF和DFT及以上的方法也可以计算自旋耦合（J耦合）常数：

1234%eprnmr Nuclei = all H {ssall, ist = 1 } #假定所有氢都是氕，为所有氢计算耦合常数 SpinSpinRThresh 6.0 #为最远为6埃的原子间计算耦合常数end

电子顺磁共振参数

EPR参数（g张量，D张量，超精细耦合常数（HFC）等）可以用HF，DFT和混合DFT级别的方法进行计算。

这些参数的计算可以使用输入文件中的％eprnmr模块来引出：

1234567891011121314151617181920212223242526%eprnmrgtensor 1 #计算g张量dtensor so #计算d张量的自旋-轨道部分 ss #计算d张量的自旋-自旋部分 ssandso #计算d张量的自旋-轨道部分和自旋-轨道部分DSOC cp #默认方法：耦合微扰法DSS uno #使用UNO的自旋密度Ori centerofelcharge #默认：指定电荷中心 n #中心的电荷数 x,y,z #中心位置solver #指定解CP-SCF方程的方法 pople #默认选项：polpe法 cg #共轭梯度法Nuclei = all types {FLAGS} #计算超精细耦合常数PrintLevel N #控制输出量，默认为2end

注意：例如，在计算这些属性（尤其是使用DFT或杂化泛函）时，正确选择泛函和基集非常重要。杂化泛函（B3LYP，TPSSh，PBE0）可提供可靠的结果。像B2PLYP这样的双杂化泛函更昂贵，但可以获得更好的结果。基组，例如EPR-II，EPR-III，IGLO-II和IGLO-III，增加了核心区域的柔韧性，因此对于有机基团表现良好。在许多情况下，基于CASSCF / NEVPT2计算得波函数的EPR参数比DFT（特别是对于过渡金属配合物）更可靠。有关详细信息，请参见CASSCF教程和手册。

Mößbauer光谱参数

这些参数可通过%EPRNMR代码块来计算。

1234567%eprnmrnuclei = all Fe {fgrad, rho} #rho是铁原子的电荷密度，fgrad是电场梯度和电四极矩分裂参数origin CenterOfMass CenterOfNucCharge CenterOfElCharge PrintLevel n end

对于这些计算，建议对铁使用核心属性基准CP（PPP）基础，并且可以通过以下方式计算：

1%basis NewGTO Fe CP(PPP) end

输出文件会包含以下的信息：

Mößbauer电四极矩分裂参数

e^{2qQ}$$ 电四极矩分裂

Delta-EQ=$$(1/2{e{2qQ}}*sqrt(1+1/3*eta{2})$$

RHO(0) 铁原子处电子密度

在DLPNO-CCSD级别计算Mößbauer参数可通过以下命令实现：

12345! RHF DLPNO-CCSD #自旋数为0! UHF/UKS DLPNO-CCSD #自旋数不为0%mdci DenMat UnRelaxed end

振动光谱

关键词

功能

! Freq

用解析导数计算红外光谱

! NumFreq

用数值梯度计算红外光谱

若需计算拉曼光谱和去极化率，则必须使用! NumFreq，同时输入以下关键词：

1%elprop polar 1 end

以上命令可以计算拉曼光谱，包括吸收度和去极化率。

若要进行NRVS计算，则需频率计算完成后，对hessian文件（扩展名为.hess）运行以下组件：

12orca_vib MyJob.hess > MyJob.vib.out orca_mapspc MyJob.vib.out NRVS

这一流程会产生未经处理的MyJob.vib.out.stk和经过修饰的MyJob.vib.out.dat两个NRVS光谱文件。这些ASCII文件可以被任何作图软件读取。要注意NRVS计算只对含铁体系有效。

若要进行共振拉曼光谱计算，则需要三步。

进行结构优化，得到.hess文件。! Opt Freq

计算电子光谱，正态梯度和无量纲核位移。

1234567891011! NMGrad %cis nroots 10 maxdim 100 end %rr HessName "mycalc.hess" ASAInput true Tdnc 0.005 States 1,2,3,4,5,6,7,8,9,10 end

计算共振拉曼光谱

检查并分析计算出的电子光谱，并确定哪些计算出的谱带对应于实验观察到的谱带。高达100 nm的位移并不罕见！

修改新创建的文件mycalc.asa.inp，以通过添加波数（例如63500、63800和64000 cm-1）来包含激发能：

1RRSE 63500, 63800, 64000

必须手动选择激发能，以便将实验激发模拟到电子光谱的一个波段中。因此，能量仅在达到实验和计算的电子光谱之间的完全一致的情况下才与激光的能量相同。还要调整asa输入文件中电子跃迁的线宽参数以及共振拉曼带的线宽参数，以匹配实验观察到的线宽。然后运行命令：

1orca_asa mycalc.asa.inp > mycalc.asa.out

就得到了光谱文件mycalc.asa.rrs.63500.stk和mycalc.asa.rrs.63500.dat。

可见光谱

紫外和可见吸收光谱（UV / vis），（电子）圆二色光谱（CD）和磁性圆二色光谱（MCD）是可以用来检测分子电子激发态的方法。

ORCA提供了多种不同的方法来计算电子激发态，最主要的是TDDFT，CASSCF / NEVPT2，MRCI，ROCIS，以及EOM-CC和STEOM-CC方法。

每次TDDFT，CASSCF，NEVPT2和MRCI计算结束时，都会自动输出跃迁偶极矩和旋转强度（分别用于UV / Vis和CD光谱）。对于EOM-CC和STEOM-CC方法，过渡偶极矩也会在计算结束时自动打印出来，但是目前没有旋转强度。在ROCIS中，会自动输出过渡偶极矩，但必须用下列命令来输出旋转强度：

1234%rocis docd true doquad trueend

MCD结果可以由CASSCF（包括NEVPT2），MRCI和ROCIS模块生成。输入文件中的各个部分如下所示（有关其他关键字的信息，请参考不同方法的专用部分）

123456789101112131415161718192021222324%casscf rel dosoc true #打开自旋-轨道耦合 mcd true #使用MCD B 43500 #静磁场强度，单位是高斯 Temperature 299.0 #温度 end end%mrci soc dosoc true mcd true B 43500 Temperature 299.0 endend%rocis soc true domcd true B 43500 SOCTemp 299.0end

荧光吸收和磷光寿命与谱带

要计算发光率、荧光光谱以及吸收光谱，至少需要基态结构和一个Hessian矩阵。首先用! Opt Freq优化你的结构，随后唤出ORCA_ESD模组，用下面的关键词开始计算：

12345! ESD(ABS) or ESD(FLUOR)%tddft nroots 10 end%esd GSHessian “Basename.hess” states 1,2,3,4...end

光谱信息将保存在Basename.spectrum文件中，发光率、吸收率会在输出文件中给出。

您必须选择一种激发态方法才能计算梯度和跃迁偶极子。目前，ORCA_ESD最适合TDDFT，但它也可与ROCIS，（ST）EOM和CASSCF（无解析梯度）一起使用。第二个输入中的分子结构必须与.hess文件中的分子结构相同。这可以在优化后从Basename.xyz中找到，也可以从.hess复制（注意，单位是Bohrs）。要在弱过渡中包括振动耦合（Herzberg-Teller效应），请在％ESD中将设置为DOHT TRUE。

如果您想要更高质量的光谱，请设置Hessflag AHAS，手册中有详细信息。

计算磷光时，必须使用UHF/UKS方法来优化三重态，并对两个分子结构都输入对应的Hessian矩阵以及它们之间的能量差（以波数表示）。在这种情况下，您还必须手动在每个模块设置SOC。

12345678910111213!ESD(PHOSP)%tddft nroots 10 doSOC TRUEend%esd GSHessian “Basename.hess” TSHessian “Basename_T.hess” delE 20000 states 1end

除此以外，谐振拉曼光谱也可以使用类似的方法计算，但必须设置激光能量，如：

123456789! ESD(RR)%tddft nroots 10 end%esd GSHessian “Basename.hess” states 1,2,3,4… laserE 15000end

X射线吸收和发射光谱

ORCA具有多种可X射线吸收和发射光谱方法。

TD-DFT可用于计算过渡金属复合物的预边缘K边缘的X射线吸收光谱。

123456%tddft NRoots 80 MaxDim 500 OrbWin[0] = 0,0,-1,-1 #对于 RKS 参考函数，选择从 1s 轨道（0，0）到整个（-1，1）接受空间的激发 Doquad true #计算四极极子和磁偶极子的贡献end

ROCIS或ROCIS/DFT也可用于计算X射线吸收光谱。事实上，该方法被专门设计用于处理过渡金属复合物中的金属 L/M 边缘问题。

123456789%rocis NRoots 80 SOC true DoRI true PrintLevel 3 DoLowerMult true #在S’=S-1处进行CI计算 DoHigherMult true #在S’=S+1处进行CI计算 OrbWin = 6,8,0,2000 #计算从2p轨道（6，8）到上限（默认值为2000）（0，2000）的激发end

该方法还可用于计算共振非弹性 X 射线散射（RIXS）和谐振 X 射线发射（RXES）光谱，而大分子的 X 射线吸收光谱则可以通过采用这些方法的 PNO 版本（core PNO-ROCIS、core PNO-ROCIS/DFT）来计算。详细信息见手册。

CASCI/NEVPT2 还可提供对 X 射线光谱的访问。这是一个多步过程，需要用户深刻理解。总而言之有以下几点：

现有SA-CASSCF价电子计算的轨道用作输入

冻结原子核处理被明确停用

请求的核心轨道需旋转到工作区

使用先前优化的轨道，在单核激发电子空间内解决CASCI/NEVPT2问题

此方法还可用于计算 RIXS 和 RXES 光谱。手册提供了更多信息。

1234567891011121314151617181920! MoRead%moinp "MOs.gbw"%method FrozenCore FC NONEend%scf rotate {6,39,90} {7,40,90} {8,41,90} endend%casscf nel 11 #电子数 norb 8 #轨道数 mult 6,4 #要计算的多重度 nroots 16,173 nevpt2 true maxiter 1 #迭代次数，对CASCI/NEVPT2计算来说需要设置成1end

基于DFT轨道和轨道能量的单电子方法提供了计算X射线吸收和X射线发射强度的更为简单的方法。此方法还可用于计算价电子-原子核共振 X 射线发射光谱（VtC RXES）。手册提供了更多信息。

分析工具和接口

布居分析

默认情况下，在计算完自洽场后会自动执行Mulliken布居分析、Loewdin布居分析和Mayer布居分析。下面是手动设置是否分析的关键词：

关键词

功能

! NoMulliken

关闭Mulliken布居分析

! NoLoewdin

关闭Loewdin布居分析

! NoMayer

关闭Loewdin布居分析

! Allpop

开启所有布居分析

! NoPop

关闭所有布居分析

局部能量分解

局部能量分解(LED)是一种从物理角度分析DLPNO耦合簇能量的方法（例如静电相互作用和分散能）。进行DLPNO-CCSD或DLPNO-CCSD（T）计算后，将原子分配给片段，就可以进行分析，如下例所示：

123456789! LED%mdci printlevel 3 end* xyz 0 1O(1) -0.03927172712553 -0.05314132591150 0.08218758558907H(1) 0.93067536168966 -0.05970332184924 0.07804455467818H(1) -0.28396499015190 0.88544835339923 0.07926277816645O(2) -0.90315523402475 -1.18937566538863 2.59796265057253H(2) -0.64227331879731 -0.83788044760509 1.72189785393425H(2) -1.47240409159018 -1.94579659264477 2.39478357705952

在此示例中，二聚体的能量被分配给了分子结构中的每个水分子。

从头算起的配体场论

用户必须确保体系中的活跃轨道只有5个d轨道（对d区元素）或7个f轨道（对f区元素），随后可通过如下命令开始计算：

123%casscf actorbs dorbs end或%casscf actorbs forbs end

计算将自动输出配体场和Racah参数供后续的人工分析。

自然键轨道分析

命令

功能

! NPA

进行自然布局分析

! NBO

进行自然键轨道分析

也可以使用后HF方法来进行NBO分析：

123! MP2 NBO%MP2 density relaxed end

计算将生成一个.47文件，用户可以在独立运行NBO程序之前对其进行操作。

分子中的原子理论

1! AIM

用上述关键词计算会生成.wfn文件以进行拓扑分析。也可以使用orca_2aim读取.gbw文件来生成.wfn文件。

可视化工具和接口

可视化规范轨道

将.gbw文件转换为“Molden”格式：orca_2mkl “filename” -molden

通过任何可视化工具（例如Avogadro）读入生成的文件

以其他格式存储的其他类型的轨道也可以以相同的方式可视化，只需将后缀更改为.gbw。如：

1mv filename.loc filename.gbw

可视化电子密度

运行orca_plot并遵照指示操作。orca_plot filename.gbw -i

使用任何可视化工具来读取生成的文件，例如Chimera

可视化轨迹

最方便的办法是使用Molden读取.trj文件：

1Molden filename.trj

可视化振动

最方便的办法是使用Avogadro读取输出文件：

1Avogadro filename.out

画光谱

光谱可通过组件orca_mapspc得到：

1orca_mapspc outputfile - -options

支持的光谱类型有：

ABS

ABSV

ABSQ

Raman

NRVS

VDOS

MCD

SOCABS

XES

XESV

XESQ

XAS

XASV

XASQ

XESSOC

XASSOC

选项包括：

选项

效果

-o

输出结果到文件

-cm

默认选项，使用cm^{-1}为单位

-eV

使用eV为单位

-g

默认选项，使用高斯线型

-l

使用洛伦兹线型

-x0

谱图初始点

-x1

谱图重点

-w

线宽

-kw

线宽系数

-n

点数

例如使用默认展宽在300-4000 cm^{-1}区域绘制红外光谱：

1orca_mapspc jobname.out IR -x0300 -x14000

ORCA文件类型

ORCA会根据不同的计算任务生成一系列文件。

文件格式

功能

.gbw

包含有关分子结构，基组和波函数（轨道）的信息。可以用作后续计算中的初猜。可以用orca_plot绘制分子轨道，电子密度……

.loc

gbw型文件，包含定域轨道信息（通过％loc块生成）

.uno

gbw型文件，包含有关不受限制的自然轨道的信息（由！UNO生成）

.unso

gbw型文件，包含有关不受限制的自然自旋轨道的信息（由！UNO生成）

.qro

gbw型文件，包含有关准受限轨道的信息（由！UNO生成）

.uco

gbw型文件，包含有关不受限制的相应轨道的信息（由！UCO生成）。

.xyz

坐标文件，包含结构优化后的优化结构。如果优化不成功，则包含最后一步的几何图形（由！Opt生成）。可以通过标准分子可视化程序进行可视化。

.trj

结构优化的轨迹。包含用于柔性表面扫描的所有步骤的整个轨迹（由！Opt％geom Scan…生成）。

.hess

包含Hessian矩阵（频率计算）。可以用作orca_vib或orca_pltvib的输入。

.00n.xyz

柔性表面扫描的第n个优化结构的坐标文件。

.00n.gbw

柔性表面扫描的第n个优化结构的gbw文件。

.allxyz

坐标文件，包含松弛表面扫描的所有优化结构，可以用作xyzfile，用于在扫描的所有优化结构上进行单点能计算。

.relaxscanscf.dat

数据文件，包含柔性扫描中所有优化结构的SCF能量

.relaxscanact.dat

数据文件，包含柔性扫描中所有优化结构的实际（SCF或后HF）能量

.nto

gbw型文件，包含有关TDDFT计算中的自然过渡轨道的信息

.scfp

包含电子密度矩阵（由！KeepDens生成）

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Personal blog featuring tutorials for LaTeX, Gaussian and ORCA in Chinese.

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1. 运行ORCA的通用流程2. 输入文件3. 坐标输入4. 基组5. 辅助基组6. 密度泛函7. 用于优化的组合式方法7.1. 强大的近似：RI8. 多组态自洽场方法9. 溶剂化模型10. Møller-Plesset微扰理论11. 耦合簇方法12. 相对论计算13. 结构优化14. 频率计算15. 并行16. 激发态计算16.1. 时变密度泛函理论（TD-DFT）16.2. 运动耦合簇理论16.3. 限制性开壳层CIS和ROCIS/DFT16.4. N电子价态微扰理论（NEVPT2）16.5. 多参考构象相互作用（MRCI）17. 光谱性质和其他性质的计算17.1. 电极矩和极化率17.2. 核磁共振参数17.3. 电子顺磁共振参数17.4. Mößbauer光谱参数17.5. 振动光谱17.6. 可见光谱17.7. 荧光吸收和磷光寿命与谱带17.8. X射线吸收和发射光谱18. 分析工具和接口18.1. 布居分析18.2. 局部能量分解18.3. 从头算起的配体场论18.4. 自然键轨道分析18.5. 分子中的原子理论19. 可视化工具和接口19.1. 可视化规范轨道19.2. 可视化电子密度19.3. 可视化轨迹19.4. 可视化振动19.5. 画光谱20. ORCA文件类型

任之

Alexander Qi 专属

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