Balík: openmolcas (20.10-2)

[ Zdroj: 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)

Ostatné balíky súvisiace s balíkom openmolcas

• dep: libc6 (>= 2.29)

  knižnica GNU C - zdieľané knižnice
  tiež virtuálny balík poskytovaný balíkom libc6-udeb

• dep: libgcc-s1 (>= 3.4.2)

  podporná knižnica GCC

• dep: libgfortran5 (>= 10)

  zdieľaná knižnica pre aplikácie GNU Fortran

• dep: libgomp1 (>= 4.4)

  podporná knižnica 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

  Practical Extraction and Report Language od Larryho Walla

• dep: python3

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

• dep: python3-pyparsing

  alternatíva k tvorbe a spúšťaniu jednoduchých gramatík - Python 3.x

• dep: python3-six

  knižnica na kompatibilitu Pythonu 2 a 3 (rozhranie Python 3)

Stiahnuť openmolcas

Stiahnuť pre všetky dostupné architektúry

Architektúra	Veľkosť balíka	Nainštalovaná veľkosť	Súbory
ppc64el	25,855.4 kB	167,216.0 kB	[zoznam súborov]