Пакет: openmolcas (20.10-2)

Връзки за openmolcas

Ресурси за Debian:

Изтегляне на пакет-източник openmolcas.

Отговорници:

Външни препратки:

Начална страница [gitlab.com]

Подобни пакети:

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)

Други пакети, свързани с openmolcas

зависимости

препоръчани

предложени

enhances

dep: libc6 (>= 2.29)

GNU C Library: Shared libraries
също и виртуален пакет, предлаган от libc6-udeb
dep: libgcc-s1 (>= 3.4)

GCC support library
dep: libgfortran5 (>= 10)

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

GCC OpenMP (GOMP) support library
dep: libopenblas64-0

Optimized BLAS (linear algebra) library (shared lib, 64bit, meta)
dep: openmolcas-data (= 20.10-2)

Quantum chemistry software package (data files)
dep: perl

Larry Wall's Practical Extraction and Report Language
dep: python3

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

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

Python 2 and 3 compatibility library (Python 3 interface)

Изтегляне на openmolcas

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Архитектура	Големина на пакета	Големина след инсталиране	Файлове
mips64el	23 711,8 кБ	166 638,0 кБ	[списък на файловете]