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

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，知识兔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。知识兔可以进行几何优化计算，知识兔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，知识兔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，知识兔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，知识兔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

软件安装

支持全平台 Linux系统 32/64，Windows系统 OS64，MacOS系统。

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

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