Pacote: openmolcas (20.10-2)

[ Fonte: 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)

Outros pacotes relacionados a openmolcas

• dep: libc6 (>= 2.29)

  GNU Biblioteca C: Bibliotecas compartilhadas
  também um pacote virtual fornecido por libc6-udeb

• dep: libgcc-s1 (>= 3.0) [arm64]

  Biblioteca de suporte GCC

• dep: libgfortran5 (>= 10)

  biblioteca de execução para aplicações GNU Fortran

• dep: libgomp1 (>= 4.4)

  biblioteca de suporte ao GCC OpenMP (GOMP)

• 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

  Linguagem de extração e relatórios prática de Larry Wall

• dep: python3

  linguagem orientada a objetos de alto nível e interativa (versão padrão da python3)

• dep: python3-pyparsing

  alternativa para criar e executar gramáticas simples - Python 3.x

• dep: python3-six

  biblioteca de compatibilidade para Python 2 e 3 (Interface Python 3)

Download de openmolcas

Baixe para todas as arquiteturas disponíveis

Arquitetura	Tamanho do pacote	Tamanho instalado	Arquivos
amd64	25,749.1 kB	164,868.0 kB	[lista de arquivos]
arm64	23,289.2 kB	151,468.0 kB	[lista de arquivos]