ORCA 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

文章目录[隐藏]

Mac文件损坏处理
软件安装
群组讨论
下载地址

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。从头计算、DFT和半经验的从头电子结构SCF-MO程序包，可以处理环境的影响和相对论效应，特别着重于开壳层分子的光谱计算。可以进行几何优化计算，以及预测大量的不同理论级别的光谱参数。除了可以使用Hartree-Fock理论以外，还可以使用密度泛函理论（DFT），半经验方法，以及基于组态相互作用和耦合簇（即将加入）的高级别从头计算量子化学方法。
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 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