ORCA 5.0.4/5.0.3/4.2.1/4.1.2/4.1.1 Mac/Win/Linux 2022量子化学软件 学术免费版下载 安装教程

2023年11月11日 2 条评论 15.02k 次阅读 5 人点赞

ORCA 5.0.4是一款量子化学计算软件,主要用于计算分子的电子结构和性质。该版本主要修复了dft-d4梯度的bug,适用于使用dft-d4优化结构或计算含有某些特定元素(如锂、铍、钠、镁、钾、钙、钪、钛、钒、铷、锶、钇、锆、铌、钼、锝)的分子的单点能的用户。此外,该版本还修复了一些其他bug,如wb97m-v结构优化报错的问题等。
ORCA 5.0.4与Gaussian16功能相似,但并不完全相同。该软件是免费但不开源的,适用于Linux操作系统,需要使用openmpi 4.1.1动态库进行编译。建议需要使用ORCA进行量子化学计算的用户下载该版本进行使用。ORCA的优点:用户友好性,易用性,效率,并行化,其它图形程序的接口,平台无关的可移植性,用于开壳层分子光谱参数计算的独特方法。
对于学术界用户,可以下载免费的二进制可执行程序(源代码不公开)。
ORCA 5.0.4的更新说明:

1. 修复了DFT-D4梯度的错误:在之前的版本中,使用DFT-D4方法进行计算时,梯度计算结果不正确。该错误在ORCA 5.0.4中得到了修复,现在可以正常计算DFT-D4方法的梯度。
2. 提高了计算性能:ORCA 5.0.4对软件进行了优化,提高了计算性能。具体来说,该版本对一些关键算法进行了改进,减少了计算时间,提高了计算效率。
3. 修复了一些其他错误:除了DFT-D4梯度错误之外,ORCA 5.0.4还修复了一些其他已知错误。例如,在之前的版本中,使用某些特定的基组进行计算时会出现报错。这些问题在ORCA 5.0.4中得到了解决。
4. 增强了稳定性:ORCA 5.0.4还加强了软件的稳定性。在之前的版本中,一些用户可能会遇到程序崩溃或计算中断的问题。这些问题在该版本中得到了改进和解决,提高了软件的可靠性和稳定性。

ORCA 4.2.1 is a minor bugfix release, fixing the following bugs:

* Fixed EPRNMR g-tensor calculations
* Fixed wrong frequencies using B3PW91 & B3PBE
* Fixed canonical MP2 in multiple batches
* Fixed hangup in openshell LED
* Fixed RO-MP2 singles contribution
* Fixed D-tensor rotated XYZ coordinates
* Fixed QD-NEVPT2 keywords
* Fixed ESD+D3/D4 dispersion correction conflict
* Fixed NBO analysis on post-HF densities

ORCA 4.2.New Features
=====================

Local correlation
-----------------
- Iterative (T) for open shells
- Multi-level scheme for open shell systems (all PNO accuracy levels)
- DLPNO-STEOM-CCSD for closed shells
- DLPNO-CCSD(T)-F12 for open shells
- Automatic fragmentation in LED analysis
- RIJCOSX-LED implementation
- HF-LD method for efficient dispersion energy calculations

Multi-Reference
---------------
- FIC-CASPT2 implementation including level shift and IP/EA shift.
- FIC-NEVPT2 unrelaxed densities and natural orbitals.
- CIPSI/ICE improvements. Can be run now with configurations,
individual determinants or CSFs (experimental)
- FIC-ACPF/AQCC: variants of the FIC-MRCI ansatz
- Efficient linear response CASSCF
- Reduced memory requirements in MRCI and CIPSI/ICE

Spectroscopy
------------
- GIAO EPR calculations (one issue with the SOMF operator still
remaining)
- Improvements to ESD module for fluorescence, phosphorescence,
bandshape, lifetime and resonance Raman calculations
- ESD now includes also the prediction of the Intersystem Crossing
non-radiative rates
- Hyperfine couplings for CASSCF calculations (but not as
response)

Excited states
--------------
- Spin-orbit coupling in TD-DFT
- MECP optimization for TD-DFT
- Conical Intersection Optimization
- Range-separated double-hybrids (ωB2PLYP, ωB2GPPLYP) for TDDFT
- Numerical and Hellmann-Feynman NACMEs using TD-DFT/CIS
- DLPNO-STEOM-CCSD for closed shells (also see 'Local correlation')

Solvation
---------
- CPCM Gaussian Charge Scheme with the scaled-vdW surface
and the Solvent Excluded Surface (SES). Available for single point
energy
calculations and geometry optimizations using the analytical gradient.

SCF/optimizer/semi-empirics/infrastructure etc.
-----------------------------------------------
- Nudge elastic band (NEB) transition states improvements
(also works with xTB for initial path)
- Improved compound method scripting language for workflow
improvements
- Improved ASCII property file
- Libxc interface allows a far wider range of density functionals
to be used
- Interfaced with Grimme’s GFN-xTB and GFN2-xTB
- Improvement of IRC algorithm
- Cartesian minimization (L-OPT) for systems with 100.000s of atoms,
Minimization of specific elements (incl. H) only, fragment specific
optimization
treatment (relax all, relax hydrogens, rigid fragment, fixed fragments)

QM/MM and MM
------------
- First release with ORCA-native MM and QM/MM implementation
- Automated conversion from NAMD’s CHARMM format
- Automated generation of simple force-field for non-standard
molecules
- Simple definition of active and QM regions
- Automated inclusion and placement of link-atoms
- Automated charge-shifts to prevent over-polarization
- MM and QM/MM work with all kinds of optimizations, NEB / NEB-TS
methods, frequency analysis
- Option for rigid MM water (TIP3P) in MD simulation and optimization

Molecular Dynamics
------------------
- Added a Cartesian minimization command to the MD module, based
on L-BFGS and simulated annealing.
Works for large systems (> 10'000 atoms) and also with
constraints. Offers a flag to only optimize hydrogen
atom positions (for crystal structure refinement).
- The MD module can now write trajectories in DCD file format
(in addition to the already implemented XYZ and PDB formats).
- The thermostat is now able to apply temperature ramps
during simulation runs.
- Added more flexibility to region definition
(can now add/remove atoms to/from existing regions).
- Added two new constraint types which keep centers
of mass fixed or keep complete molecules rigid.
- Ability to store the GBW file every n-th step during MD runs
(e.g. for plotting orbitals along the trajectory).
- Can now set limit for maximum displacement of any atom
in a MD step, which can stabilize dynamics with poor
initial structures. Runs can be cleanly aborted by "touch EXIT".
- Better handling/reporting of non-converged SCF during MD runs.
- Fixed an issue which slowed down molecular dynamics
after many steps.
- Stefan Grimme's xTB method can now be used in the MD module,
allowing fast simulations of large systems.

Miscellaneous
-------------
- Compute thermochemical corrections at different temperatures without
recomputing the Hessian
- Fragments can now be defined in the geom block as simple lists
- Simpler input format for definition of atom lists and fragments, in
particular useful for large atom lists
- basename.trj files are now called basename_trj.xyz

 

Mac文件损坏处理

注意:Macos系统在10.12以上打开提示损坏,需要打开任何来源才能使用.!
打开方法:视频教程抖音搜索:【萌新小晨】见置顶视频
或者直接输入命令:打开Mac终端 输入以下代码回车sudo spctl --master-disable
Macos系统MacOS Big Sur 11以上提示没有权限打开应用的解决方法
https://www.macxin.com/archives/19632.html

软件安装

支持全平台 Linux 32/64,Windows OS64,Mac OS。

Windows系统/Linux系统安装教程:http://sobereva.com/451

感谢sobereva

Mac 系统直接使用PKG安装包安装;

终端用命令ORCA TEST.INP测试一下;完成

群组讨论

下载地址

解压密码 www.macxin.com
PS:如果解压有问题请在下方关注公众号回复[解压密码 ]MD5校验文件码:MD5校验码作用和生成方法Windows、Macos

Onedrive网盘:https://zuaazjueducn-my.sharepoint.com(不限速)
官方地址:https://orcaforum.kofo.mpg.de (需要注册账户登陆点击导航栏的Download下载)

百度网盘:https://pan.baidu.com/s/1LByrVSCY7UYSTolzYm9icw 提取码:daxq

ORCA输入文件库:https://sites.google.com/site/orcainputlibrary/ 中国大陆访问方法 Chrome同步助手Mac/Win/Linux 再也不愁谷歌浏览器同步数据了

 

刘晨

未来很明确,无需迷茫!

文章评论(2)

  • wangyts

    网盘中的4.1.2/目录下没有文件……(查看时间:2019-04-25 19:14)

    2019年4月25日
    • 刘 晨

      @wangyts 嗯,当时应该是正在上传,

      2019年7月28日
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