Package: openmolcas (20.10-2)

[ Source: openmolcas  ]

Kvantekemi

Nøglefunktionerne i OpenMolcas er den flerkonfigurationsmæssige fremgangsmåde til den elektroniske struktur.

Kan beregne energier, gradienter og hessianer for de følgende metoder:

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

Kan beregne energier og gradienter for de følgende metoder:

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

Derudover kan der beregnes energier for de følgende metoder:

 * 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)

Other Packages Related to openmolcas

• dep: libc6 (>= 2.29)

  GNU C-bibliotek: Delte biblioteker
  also a virtual package provided by libc6-udeb

• dep: libgcc-s1 (>= 3.0) [arm64]

  GCC støttebibliotek

  dep: libgcc-s1 (>= 3.4) [mips64el]

  dep: libgcc-s1 (>= 3.4.2) [ppc64el]

• dep: libgfortran5 (>= 10)

  Kørselstidsbibliotek for GNU Fortran-programmer

• dep: libgomp1 (>= 4.4)

  GCC OpenMP-understøttelsesbibliotek (GOMP)

• dep: libopenblas64-0

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

• dep: openmolcas-data (= 20.10-2)

  Kvantumkemipakke - datafiler

• dep: perl

  Larry Walls praktiske uddragnings- og rapportsprog (Perl)

• dep: python3

  Interaktivt objektorienteret højniveausprog - standardversion af Python 3

• dep: python3-pyparsing

  Alternativ til at oprette og køre simple grammatikker - Python 3.x

• dep: python3-six

  Python 2- og 3-kompatibilitetsbibliotek - Python 3-grænseflade

Download openmolcas

Download for all available architectures

Architecture	Package Size	Installed Size	Files
amd64	25,749.1 kB	164,868.0 kB	[list of files]
arm64	23,289.2 kB	151,468.0 kB	[list of files]
mips64el	23,711.8 kB	166,638.0 kB	[list of files]
ppc64el	25,855.4 kB	167,216.0 kB	[list of files]
s390x	23,263.6 kB	163,426.0 kB	[list of files]