Pakket: openmolcas (25.02-2)

Verwijzigingen voor openmolcas

Debian bronnen:

Het bronpakket openmolcas downloaden:

Beheerders:

Debichem Team (QA-pagina, Mailarchief)
Michael Banck (QA-pagina)

Externe bronnen:

Homepage [gitlab.com]

Vergelijkbare pakketten:

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)

Andere aan openmolcas gerelateerde pakketten

depends

recommends

suggests

enhances

dep: libc6 (>= 2.34) [amd64, riscv64]

GNU C Bibliotheek: Gedeelde bibliotheken
Ook een virtueel pakket geboden door: libc6-udeb

dep: libc6 (>= 2.38) [niet amd64, riscv64]
dep: libgcc-s1 (>= 3.0) [amd64, arm64]

GCC support bibliotheek

dep: libgcc-s1 (>= 3.4) [riscv64]

dep: libgcc-s1 (>= 3.4.2) [ppc64el]
dep: libgfortran5 (>= 10)

Runtime library for GNU Fortran applications
dep: libgomp1 (>= 4.4)

GCC OpenMP (GOMP) support library
dep: libhdf5-310 (>= 1.14.3)

HDF5 C runtime files - serial version
dep: libopenblas64-0

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

of libblas64.so.3

virtueel pakket geboden door libblas64-3, libopenblas64-0-openmp, libopenblas64-0-pthread, libopenblas64-0-serial
dep: libopenblas64-0

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

of liblapack64.so.3

virtueel pakket geboden door liblapack64-3, libopenblas64-0-openmp, libopenblas64-0-pthread, libopenblas64-0-serial
dep: libxc9 (>= 5.2.2)

Library of Exchange-Correlation Functionals
dep: openmolcas-data (= 25.02-2)

Quantum chemistry software package (data files)
dep: python3

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

pythonic binding for the libxml2 and libxslt libraries
dep: python3-pyparsing

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

openmolcas downloaden

Pakket downloaden voor alle beschikbare platforms
Platform	Pakketgrootte	Geïnstalleerde grootte	Bestanden
amd64	30.796,5 kB	1.441.829,0 kB	[overzicht]
arm64	28.120,4 kB	1.430.218,0 kB	[overzicht]
ppc64el	31.858,5 kB	1.445.958,0 kB	[overzicht]
riscv64	31.957,5 kB	1.421.775,0 kB	[overzicht]
s390x	34.222,2 kB	1.450.632,0 kB	[overzicht]