Paket: openmolcas (20.10-2)

[ Källkod: openmolcas  ]

Quantum chemistry software package

The key feature of OpenMolcas is the multiconfigurational approach to the electronic structure.

It can compute energies, gradients and hessians for the following methods:

 * Hartree-Fock SCF (HF)
 * Complete active space SCF (CASSCF)

It can compute energies and gradients for the following methods:

 * Hartree-Fock (HF)
 * Density-Functional Theory (DFT)
 * Second-order Moeller-Plesset perturbation theory (MP2)
 * Complete and restricted active space SCF (CASSCF/RASSCF)

Additionally, it can compute energies for the following methods:

 * Closed shell Moeller-Plesset perturbation theory (MP2)
 * Complete active space second order perturbation theory (CASPT2)
 * Coupled-cluster singles doubles (CCSD), optionally wihth
   Cholesky-Decomposition (CD)/Resolution-of-the Identity (RI)
 * CD/RI Coupled-cluster singles doubles with perturbative
   triples (CCSD(T))
 * Density Matrix Renormalization Group SCF (DMRG-SCF)

Andra paket besläktade med openmolcas

• dep: libc6 (>= 2.29)

  GNU C-bibliotek: Delade bibliotek
  också ett virtuellt paket som tillhandahålls av libc6-udeb

• dep: libgcc-s1 (>= 3.0)

  GCC stödbibliotek

• dep: libgfortran5 (>= 10)

  Runtime library for GNU Fortran applications

• dep: libgomp1 (>= 4.4)

  GCC OpenMP (GOMP) support library

• dep: libopenblas64-0

  Optimized BLAS (linear algebra) library (shared lib, 64bit, meta)

• dep: openmolcas-data (= 20.10-2)

  Quantum chemistry software package (data files)

• dep: perl

  Larry Wall's Practical Extraction and Report Language

• dep: python3

  interactive high-level object-oriented language (default python3 version)

• dep: python3-pyparsing

  alternative to creating and executing simple grammars - Python 3.x

• dep: python3-six

  Python 2 and 3 compatibility library (Python 3 interface)

Hämta openmolcas

Hämtningar för alla tillgängliga arkitekturer

Arkitektur	Paketstorlek	Installerad storlek	Filer
arm64	23.289,2 kbyte	151.468,0 kbyte	[filförteckning]