Paketti: openmolcas (25.02-2)

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 (>= 2.34) [amd64, riscv64]

GNU-C-kirjasto: jaetut kirjastot
myös näennäispaketti, jonka toteuttaa libc6-udeb

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

GCC:n apukirjasto

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)

tai libblas64.so.3

näennäispaketti, jonka toteuttaa libblas64-3, libopenblas64-0-openmp, libopenblas64-0-pthread, libopenblas64-0-serial
dep: libopenblas64-0

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

tai liblapack64.so.3

näennäispaketti, jonka toteuttaa 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

Imuroi openmolcas

Imurointi kaikille saataville arkkitehtuureille
Arkkitehtuuri	Paketin koko	Koko asennettuna	Tiedostot
amd64	30,796.5 kt	1,441,829.0 kt	[tiedostoluettelo]
arm64	28,120.4 kt	1,430,218.0 kt	[tiedostoluettelo]
ppc64el	31,858.5 kt	1,445,958.0 kt	[tiedostoluettelo]
riscv64	31,957.5 kt	1,421,775.0 kt	[tiedostoluettelo]
s390x	34,222.2 kt	1,450,632.0 kt	[tiedostoluettelo]