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  • ORCA

    千次阅读 2014-06-12 11:12:15
    New ORCA Release: ORCA 3.0.2 ! -   ( See New Features of Version 3.0.2 )  - An ab initio, DFT and semiempirical SCF-MO package - The program ORCA is a modern electronic structure ...
    http://cec.mpg.de/forum/
    - New ORCA Release: ORCA 3.0.2 ! - 
     ( See New Features of Version 3.0.2 ) 



    - An ab initio, DFT and semiempirical SCF-MO package -
    The program ORCA is a modern electronic structure program package written by F. Neese, with contributions from many current and former coworkers and several collaborating groups. The binaries of ORCA are available free of charge for academic users for a variety of platforms.
    ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- and multireference correlated ab initio methods. It can also treat environmental and relativistic effects.
    Due to the user-friendly style, ORCA is considered to be a helpful tool not only for computational chemists, but also for chemists, physicists and biologists that are interested in developing the full information content of their experimental data with help of calculations.

    What can ORCA do?
    ORCA is able to carry out geometry optimizations and to predict a large number of spectroscopic parameters at different levels of theory. Besides the use of Hartee Fock theory, density functional theory (DFT) and semiempirical methods, high level ab initio quantum chemical methods, based on the configuration interaction and coupled cluster methods, are included into ORCA to an increasing degree.

    Implemented Methods:
    •Semiempirical INDO/S, MNDO, AM1, PM3, NDDO/1
    •Hartee Fock theory (RHF, UHF, ROHF and CASSCF) all in direct, semidirect, or conventional mode, different RI approximations
    •DFT including a reasonably large number of exchange and correlation functionals including hybrid DFT and the most recent double hybrid functionals (see below).
    •High level single reference correlation models: CCSD(T), QCISD(T), CEPA, CPF (with and without RI, Local)
    •High level ab-initio individual selecting multireference methods (MRCI, MRMP2, MRMP3, MRMP4, MRACPF, MRAQCC, SORCI, DDCI) for ground- and excited-states.
    •Geometry optimization in redundant internal coordinates using analytical gradient techniques for all SCF methods as well as MP2.
    •Excited state calculations via TD-DFT and CI-singles (CIS). For CIS an analytic gradient is also available. The doubles correction is available for CIS(D) in an efficient implementation.
    •Scalar relativistic ZORA, IORA and Douglas-Kroll-Hess (DKH) approaches, picture change effects, all-electron basis sets, effective core potentials
    •The COSMO model is available throughout the package for continuum dielectric modeling of the environment.
    •QM/MM interface to GROMACS
    •Double hybrid functionals including a fraction of nonlocal correlation. Analytic gradients are also available (these methods were invented by the Grimme group).
    •Van der Waals correct density functionals. 

    Basis Sets:
    •a large number of built-in gaussian basis sets is available. User defined basis sets can be easily specified.

    Population Analysis and related issues:
    •Mulliken, Löwdin and Mayer analyses
    •Convenient breakdown of MO populations and easy to set up fragment analysis
    •Orbital localization via the Pipek-Mezey algorithm.
    •Unrestricted natural orbitals and unrestricted corresponding orbitals.
    •Interface to the GENNBO program of Weinhold and co-workers.

    Spectroscopic Parameters:
    •Absorption and CD spectra from time-dependent DFT or MR-CI.
    •EPR-parameters: Zero-Field Splittings, g-tensors, hyperfine couplings, quadrupole tensors from Hartree-Fock, DFT and MR-CI. Scalar relativistic corrections at the ZORA level.
    •Mössbauer-parameters: isomer-shift and quadrupole splitting.
    •Exchange coupling constants from broken-symmetry DFT (and pathway analysis) or Difference-dedicated CI (DDCI).
    •NMR-parameters: chemical shifts from HF or DFT (but not with GIAO’s; IGLO is available)
    •IR / RAMAN spectra, isotope shifts via numerical frequency calculations (HF and DFT)
    •Simulation of absorption bandshapes and resonance-Raman excitation profiles from TD-DFT or MR-CI calculations.


    What are the special highlights of ORCA?
    •User friendliness.
    •Flexibility.
    •Efficiency.
    •Full Parallelization 
    •Interface to graphics programs.
    •Some unique methods, in particular in the area of open-shells, spectroscopic parameters and MR-CI methods.

     New Features of Version 3.0: 
    •Improved efficiency in integral evaluation and digestion, thanks to Ed Valeev for the improved libint 2.0 library!
    •Improved parallelization, in particular for RI-DFT calculations.
    •The DLPNO-CCSD(T) near linear scaling local correlation method. It has led to the first CCSD(T) level calculation on an entire protein.
    •Explicitly correlated (F12) MP2 and coupled cluster methods using several approximations to boost the efficiency (They also work together with DKH/ZORA, COSMO etc.). Again many thanks for Ed Valeev for his countless contributions to this project. 
    •Efficient analytic frequencies for RI-DFT, hybrid DFT, Hartree-Fock and MP2 (also featuring QM/MM Hessians, ECPs, DKH/ZORA, van der Waals corrections etc., COSX and RI approximations).
    •Interface to the large-scale DMRG program "BLOCK" developed by Garnet Chan and co-workers. it can be used together with the CASSCF module of ORCA.
    •The "HF-3c" method by Grimme and co-workers is a slightly parametrized Hartree-Fock variant that can be applied to very large systems and can achieve stunning accuracy.
    •Nonlocal van der Waals corrections have been implemented by the Grimme group
    •A range of modern functionals, including M06-2X, have been implemented by the Grimme group making use of the XCFun DFT library by Ulf Ekstrom. 
    •Range corrected hybrid functionals have been implemented by the Grimme group
    •Coupled cluster densities and new coupled cluster methods like orbital optimized and Brueckner coupled cluster methods.
    •EOM-CCSD excitation energies for closed-shell systems. 
    •MP2 electric and magnetic response properties (but no NMR yet).
    •A fully self consistent CASSCF method with spin-orbit coupling has been developed 
    •The ROCIS module features a new approach to the calculation of complicated X-ray absorption spectra that are dominated by spin-orbit and multiplet effects
    •Natural transition orbital analysis for TD-DFT excited states. 
    •Effective Hamiltonian (infinite order) extraction of EPR parameters from QDPT calculations using MRCI and CASSCF/NEVPT2.
    •The RIJCOSX-SCS-MP3 method. 
    •Removal of near linear dependencies in the orbital basis set. 
    •Improved overlap fitted COSX approximation. 
    •Geometric counterpoise correction.
    •Finite nucleus for relativistic single point calculations.
    •Finite temperature SCF calculations and correct gradients.
    •Improved picture change theory for DKH magnetic property calculations.
    •Extended correlation energy extrapolation schemes making use of of LPNO methods.
    •Interface to NBO 6.0 and AIM.

     New Features of Version 3.0.1: 
    This is mostly a bugfix release, a few new features made it into the release:
    •EOM (parallel, InCore, OnDisk, improved convergence)
    •SCFHESS (Intensities)
    •NBO interface (NBO5 or NBO6 via environment variable)
    •NumGeo (Keyword for numerical Hessian in OPT-runs using (Re)Calc_Hessian)
    •Translation-invariance for numerical gradients
    •TPrint now works with CIS

     New Features of Version 3.0.2: 
    This is a mostly bugfix release, with a few new features:
    •AMFI-A: AMFI (atomic mean field spin orbit coupling operator)-like approach with generated atomic densities
    •otool_smd: newly implemented universal solvation model
    •Extension of polarization-consistent basis sets (for K to Kr)
    •Minimally augmented def2 basis sets

    展开全文
  • Orca

    2011-11-14 20:56:00
    1. Let's do it!  Jack Griggs stands on his boat. The wind is strong and his boat moves quickly over the sea. A big, white bird goes past and makes a noise. 'Keyaaaa', it cries. ......

    1. Let's do it!

      Jack Griggs stands on his boat.

    The wind is strong and his boat moves quickly over the sea.

    A big, white bird goes past and makes a noise. 'Keyaaaa', it cries.

     

    stands      看台

    boat       船

    sea        海

    noise       噪声

    cries       呐喊

     


     

      Jack smiles and says:'Hello, bird. How are you, today?'

      Jack's friends laugh and give some fish to the bird.

      'Ah,' says Jack. 'Hungry, I see.'

    Jack's friends are Max and Sasha, and his wife's name is Tonya.

      'I am hungry, too,' says Jack.

    'Sandwiches and drinks everybody? Tonya. Can you steer?'

     

    smiles       微笑

    sandwiches    三明治

    steer        建议

     


     

      Half an hour later they are eating.

    'What are we going to do now?' asks Jack.

      'Oh, I am going to read my book. Then I'm going to sleep,' says Tonya.

      'No - what about tomorrow?...Next month?'...Next year?

    Jack looks at everyone. 'We have lots of money from our old business, but ...'

      'We can start another business,' says Max.

      'A sailing business?' says Sasha.

      'I don't want to work any more,' says Tonya. 'We don't need to work.'

      'OK, listen to me,' says Jack. 'I am thinking about sailing around the world.'

    Max, Tonya and Sasha look at Jack. 'What? From here to Australia?' asks Tonya.

      'Of course,' says Jack. He is getting very excited now.

    'Max, what do you think?'

      'I think we must talk about is,' says Max

      They talk for hours. It is night when Max, Sasha and Tonya say excitedly:'Ok, Let's do it!'

    转载于:https://www.cnblogs.com/xserver/archive/2011/11/14/2248897.html

    展开全文
  • Orca工具

    2014-06-23 10:26:04
    Orca工具
  • ORCA-远程 ORCA(开放式远程控制应用程序)旨在成为软件远程应用程序的新未来。 项目页面: : Orca Projectpage 上的 Wiki): ://www.orca-remote.org/mediawiki GIT 上的 Wiki: : 什么是ORCA ORCA代表开放式...
  • Orca-目标OSINT框架 针对目标执行OSINT侦查时,通常很难准确定义范围。 信息来源太多,数据种类也很多。 它很快变得势不可挡。 尽管有很多出色的OSINTer工具可供挑剔的OSINTer使用,但它们通常将重点放在收集范围上...
  • orca-源码

    2021-03-21 13:11:49
    该存储库包含Orca的代码,Orca是用于多尺度基因组结构预测的深度学习序列建模框架。 Orca可以仅使用基因组序列作为输入来预测从千碱基到全染色体规模的基因组相互作用。 这是Orca的主要存储库,包括用于应用Orca模型...
  • ORCA Static Documentation ORCA documentation can be found at nasa.github.io/cumulus-orca. The documentation is available for developers, data managers, and users. Additional documentation is being ...
  • Orca-开源

    2021-04-27 04:08:03
    Orca是基于组件的机器人框架。 其目的是通过轻松地将新组件连接到Orca存储库中的可重用组件,从而创建从单车架构到分布式传感器网络的复杂机器人系统。
  • cd aiida-orca pip install -e . 注意当前,它是正在进行的项目的最小插件。 它将进行更新以能够进行更广泛的计算。 接触 pzarabadip@gmail.com 致谢 我要感谢在MarieSkłodowska-CurieActions项下从欧盟的Horizo...
  • Thesis_C_ORCA_Code:飞机的ORCA代码
  • ORCA-开源

    2021-05-09 17:18:17
    ORCA项目我们的Rad Clock / Alarm取决于Python和mpg123,在指定的时间播放音乐。 闹钟的通常功能,专为低端和高端系统而设计。
  • 从SDK安装Windows的Orca 描述 Chocolatey上的orca软件包似乎已按照此页面上的注释被破坏: : 安装orca的另一种方法是从Windows 10 SDK(即orca MSI)中获取。 角色变量 姓名 描述 类型 默认 必需的 orca_msi Orca...
  • Orca工具包

    2018-09-16 00:57:28
    Orca 是一款包修改工具,可用于修改或编辑 Windows Installer 数据库文件 (.msi) 文件,合并模块 (.msm) 文件,补丁 (.msp) 文件,内部一致性计算程序 (.cub) 文件和补丁创建属性 (.pcp) 文件。
  • orca安装排雷

    2021-05-27 12:45:32
    关键词:wsl2 orca ubuntu 版本信息 系统 Ubuntu20.04 使用的orca版本orca 4.2.1 openmpi版本3.1.4 openmpi已编译成功 出现的问题 openmpi编译成功后执行orca直接报Segmentation Fault错误,尝试将orca目录添加到LD...

    关键词:wsl2 orca ubuntu

    版本信息

    系统 Ubuntu20.04
    使用的orca版本orca 4.2.1静态库版本
    openmpi版本3.1.4
    openmpi已编译成功

    出现的问题

    openmpi编译成功后执行orca直接报Segmentation Fault错误,尝试将orca目录添加到LD_LIBRARY_PATH和PATH环境变量中问题未解决。

    解决方案

    逛orca论坛逛到了一个类似错误的帖子:

    https://orcaforum.kofo.mpg.de/viewtopic.php?f=11&t=6346&p=27313&hilit=segmentation+fault#p27313

    帖子中的解决方案是换用动态库版本的orca。
    尝试更换为动态库版本的orca问题得到解决。

    由于在超算上使用静态库版本没出现问题(超算系统Centos),猜测可能是wsl或者ubuntu系统的锅。

    展开全文
  • Microsoft Defender for Office 365推荐配置分析器(ORCA) 介绍 ORCA是一种可以在您的环境中运行的报告,可以突出显示已知的配置问题和改进,这些问题和改进可能会影响您使用Microsoft Defender for Office 365...
  • ORCA:基因组研究容器架构 Linuxbrew 上
  • Mis修复工具Orca

    2020-12-17 09:56:13
    Orca 是一款由微软提供的用于 Windows Installer 数据库表编辑器软件。可用来编辑 Windows Installer 数据库文件 (.msi) 文件,合并模块 (.msm) 文件,补丁 (.msp) 文件,内部一致性计算程序 (.cub) 文件和补丁创建...
  • chinese_orca 布莱克·史密斯(Blake Smith)的中文分词ORCA项目
  • ORCA“蓝湾学校”演示 1.简介 Orca.js是一个JavaScript API,用于支持Web应用程序中的实时通信(RTC)。 Orca.js从应用程序中抽象出RTC的实现,从而允许应用程序代码在不同的RTC提供程序之间可移植。 有关更多信息,...
  • orca查找节点 这个开源项目是以及使用和的示例。 这个怎么运作: 用户使用智能手机 Orca Scan使用?barcode=value将HTTP GET请求发送到您的端点 您的系统查询数据库或内部API的barcode匹配 您的系统以JSON格式返回...
  • Orca Audio System-开源

    2021-05-09 15:33:47
    Orca是用于组织和播放音频文件(最初是MP3,Ogg Vorbis)的高性能客户端/服务器应用程序。 当前它由一个Web客户端和一个基于Java的服务器组件组成。 Orca的主页是http://www.lilacsoftware.com/Orca
  • Orca 是用于 Windows Installer 数据库表编辑器,可用来编辑 Windows Installer 数据库文件 (.msi) 文件
  • :victory_hand: orca-touchdesigner-pilot-tox 我想从ORCA操作TouchDesigner和Pilot。这是链接ORCA,TouchDesigner和Pilot的简单毒素。它从Orca接收UDP,并将其解析为CHOP,然后代理给Pilot。 centrabbits / Orca:...
  • 1、If you have conda installed, you can easily install Orca from the plotly conda channel using: $ conda install -c plotly plotly-orca 2、conda有时候下载太慢,Alternatively, you can download the ...

    1、If you have conda installed, you can easily install Orca from the plotly
    conda channel using:

    $ conda install -c plotly plotly-orca

    2、conda有时候下载太慢,你也可以下载这个对应的压缩包 zip文件

    在window10系统上:
    提取 windows-release.zip 压缩包.
    在这个解压包总, 双击 orca Setup X.Y.Z, 进行自动安装,将会在桌面产生一个虎鲸的图标.
    右击这个图标,选择上下文菜单中的属性.
    在这个选项卡中, 复制起始位置路径.
    增加这个路径到系统的环境变量.
    Open a new Command Prompt and verify that the orca executable is available on your PATH.
    > orca --help

     添加到如下的环境变量:
     ![在这里插入图片描述](https://img-blog.csdnimg.cn/2020081413321451.png?x-oss-process=image/watermark,type_ZmFuZ3poZW5naGVpdGk,shadow_10,text_aHR0cHM6Ly9ibG9nLmNzZG4ubmV0L3dlaXhpbl80NDY3NjQ5OQ==,size_16,color_FFFFFF,t_70#pic_center)
    

    参考:GitHub描述地址

    展开全文
  • ORCA-SPOT:使用深度学习的自动虎鲸声音检测工具包 一般说明 ORCA-SPOT是一种基于深度学习的算法,最初被设计用于在水下噪声较大的录音中对虎鲸声音进行检测。 ORCA-SPOT区分两种声音:虎鲸和噪音(二进制分类问题)...
  • Orca数据库工具

    2014-05-20 13:56:27
    window下可以打开安装包文件的Orca工具
  • Orca工具软件

    2013-03-23 22:07:54
    软件简介 Orca 是一款由微软提供的用于 Windows Installer 数据库表编辑器。可用来编辑 Windows Installer 数据库文件 (.msi) 文件,合并模块
  • n-orca-开源

    2021-05-14 15:03:26
    。网 ?? 对象关系组件体系结构(N-ORCA)是一种体系结构和框架,用于以任何.NET语言生成健壮的中间层,该中间层将持久性数据存储在关系数据库中。
  • 干货丨Orca入门指南

    2020-12-23 09:50:43
    本文将详细介绍Orca的安装方法、基本操作,以及Orca相对pandas的差异,用户在使用Orca编程时需要注意的细节,以便用户能写出高效的Orca代码。 1. 安装 Orca支持Linux和Windows系统,要求Python版本为3.6及以上,...
  • 数据库编辑器orca.zip

    2018-06-06 19:18:39
    Orca is a Windows Installer package editor provided as part of the Windows Installer SDK and designed to provide full access to the database tables that compose a Windows Installer package. While Orca...

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