Balík: openmolcas (23.10-1) [debports]

[ Zdroj:  ]

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)

Ostatné balíky súvisiace s balíkom openmolcas

• dep: libc6 (>= 2.34)

  knižnica GNU C - zdieľané knižnice
  tiež virtuálny balík poskytovaný balíkom libc6-udeb

• dep: libgcc-s1 (>= 3.4)

  podporná knižnica GCC

• dep: libgfortran5 (>= 10)

  zdieľaná knižnica pre aplikácie GNU Fortran

• dep: libgomp1 (>= 4.4)

  podporná knižnica 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)

  alebo libblas64.so.3

  virtuálny balík poskytovaný balíkom 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)

  alebo liblapack64.so.3

  virtuálny balík poskytovaný balíkom liblapack64-3, libopenblas64-0-openmp, libopenblas64-0-pthread, libopenblas64-0-serial

• dep: libxc9 (>= 5.2.2)

  Library of Exchange-Correlation Functionals

• dep: openmolcas-data (= 23.10-1)

  Quantum chemistry software package (data files)

• dep: python3

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

• dep: python3-lxml

  väzby Pythonu pre knižnice libxml2 a libxslt

• dep: python3-pyparsing

  alternatíva k tvorbe a spúšťaniu jednoduchých gramatík - Python 3.x

• dep: python3-six

  Python 2 and 3 compatibility library

Stiahnuť openmolcas

Stiahnuť pre všetky dostupné architektúry

Architektúra	Veľkosť balíka	Nainštalovaná veľkosť	Súbory
ppc64 (neoficiálny port)	25,321.2 kB	184,111.0 kB	[zoznam súborov]