Paket: openmolcas (25.02-2)

Länkar för openmolcas

Debianresurser:

Hämta källkodspaketet openmolcas:

Ansvariga:

Debichem Team (QA-sida, E-postarkiv)
Michael Banck (QA-sida)

Externa resurser:

Hemsida [gitlab.com]

Liknande paket:

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)

Andra paket besläktade med openmolcas

beror

rekommenderar

föreslår

enhances

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

GNU C-bibliotek: Delade bibliotek
också ett virtuellt paket som tillhandahålls av libc6-udeb

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

GCC stödbibliotek

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)

eller libblas64.so.3

virtuellt paket som tillhandahålls av libblas64-3, libopenblas64-0-openmp, libopenblas64-0-pthread, libopenblas64-0-serial
dep: libopenblas64-0

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

eller liblapack64.so.3

virtuellt paket som tillhandahålls av 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

Hämta openmolcas

Hämtningar för alla tillgängliga arkitekturer
Arkitektur	Paketstorlek	Installerad storlek	Filer
amd64	30.796,5 kbyte	1.441.829,0 kbyte	[filförteckning]
arm64	28.120,4 kbyte	1.430.218,0 kbyte	[filförteckning]
ppc64el	31.858,5 kbyte	1.445.958,0 kbyte	[filförteckning]
riscv64	31.957,5 kbyte	1.421.775,0 kbyte	[filförteckning]
s390x	34.222,2 kbyte	1.450.632,0 kbyte	[filförteckning]