Package: openmolcas (25.02-2)

Links for openmolcas

Debian Resources:

Download Source Package openmolcas:

Maintainers:

Debichem Team (QA Page, Mail Archive)
Michael Banck (QA Page)

External Resources:

Homepage [gitlab.com]

Similar packages:

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

depends

recommends

suggests

enhances

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

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

dep: libc6 (>= 2.38) [not amd64, riscv64]
dep: libgcc-s1 (>= 3.0) [amd64, arm64]

GCC støttebibliotek

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

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

Kørselstidsbibliotek for GNU Fortran-programmer
dep: libgomp1 (>= 4.4)

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

HDF5 C-kørselstidsfiler - seriel version
dep: libopenblas64-0

Optimeret BLAS-bibliotek (lineær algebra) - delt bibliotek, 64-bit, meta

or libblas64.so.3

virtual package provided by libblas64-3, libopenblas64-0-openmp, libopenblas64-0-pthread, libopenblas64-0-serial
dep: libopenblas64-0

Optimeret BLAS-bibliotek (lineær algebra) - delt bibliotek, 64-bit, meta

or liblapack64.so.3

virtual package provided by 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)

Kvantumkemipakke - datafiler
dep: python3

Interaktivt objektorienteret højniveausprog - standardversion af Python 3
dep: python3-lxml

pythonbindinger for bibliotekerne libxml2 og libxslt
dep: python3-pyparsing

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

Download openmolcas

Download for all available architectures
Architecture	Package Size	Installed Size	Files
amd64	30,796.5 kB	1,441,829.0 kB	[list of files]
arm64	28,120.4 kB	1,430,218.0 kB	[list of files]
ppc64el	31,858.5 kB	1,445,958.0 kB	[list of files]
riscv64	31,957.5 kB	1,421,775.0 kB	[list of files]
s390x	34,222.2 kB	1,450,632.0 kB	[list of files]