Paketti: openmolcas (20.10-2)

Links for openmolcas

Debian-palvelut:

Imuroi lähdekoodipaketti openmolcas:

Ylläpitäjät:

External Resources:

Kotisivu [gitlab.com]

Samankaltaisia paketteja:

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)

Muut pakettiin openmolcas liittyvät paketit

depends

recommends

suggests

enhances

dep: libc6 (>= 2.29)

GNU-C-kirjasto: jaetut kirjastot
myös näennäispaketti, jonka toteuttaa libc6-udeb
dep: libgcc-s1 (>= 3.0) [arm64]

GCC:n apukirjasto
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 Wallin kieli tekstitiedostojen analysointia ja raportointia varten
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)

Imuroi openmolcas

Imurointi kaikille saataville arkkitehtuureille
Arkkitehtuuri	Paketin koko	Koko asennettuna	Tiedostot
amd64	25,749.1 kt	164,868.0 kt	[tiedostoluettelo]
arm64	23,289.2 kt	151,468.0 kt	[tiedostoluettelo]