Пакунок: openmolcas (22.10-1)

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:

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)

Інші пакунки пов'язані з openmolcas

depends

recommends

suggests

enhances

dep: libc6 (>= 2.34)

Бібліотека GNU C: спільні бібліотеки
also a virtual package provided by libc6-udeb
dep: libgcc-s1 (>= 3.4.2)

Допоміжна бібліотека GCC
dep: libgfortran5 (>= 10)

Виконавча бібліотека для застосунків GNU Fortran
dep: libgomp1 (>= 4.4)

Підтримувальна бібліотека GCC OpenMP (GOMP)
dep: libhdf5-103-1

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

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

or libblas64.so.3

virtual package provided by libblas64-3, libblis64-4-openmp, libblis64-4-pthread, libblis64-4-serial, libopenblas64-0-openmp, libopenblas64-0-pthread, libopenblas64-0-serial
dep: libopenblas64-0

Optimized BLAS (linear algebra) library (shared lib, 64bit, 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 (= 22.10-1)

Quantum chemistry software package (data files)
dep: python3

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

Прив’язки в pythonic-стилі для бібліотек libxml2 та libxslt
dep: python3-pyparsing

alternative to creating and executing simple grammars - Python 3.x
dep: python3-six

Python 2 and 3 compatibility library

Завантажити openmolcas

Завантаження для всіх доступних архітектур
Архітектура	Розмір пакунка	Розмір після встановлення	Файли
ppc64el	24,459.2 kB	169,571.0 kB	[список файлів]