Paket: openmolcas (23.10-1 ve diğerleri) [debports]

[ Kaynak:  ]

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)

openmolcas ile İlgili Diğer Paketler

• dep: libc6 (>= 2.38)

  GNU C Library: Shared libraries
  ayrıca şunun tarafından sağlanan bir sanal paket 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: libhdf5-103-1t64

  HDF5 C runtime files - serial version

• dep: libopenblas64-0

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

  ya da libblas64.so.3

  sanal paketi sağlayan 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)

  ya da liblapack64.so.3

  sanal paketi sağlayan 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

  pythonic binding for the libxml2 and libxslt libraries

• dep: python3-pyparsing

  alternative to creating and executing simple grammars - Python 3.x

• dep: python3-six

  Python 2 and 3 compatibility library

openmolcas indir

Tüm mevcut mimariler için indir

Mimari	Sürüm	Paket Boyutu	Kurulu Boyut	Dosyalar
ppc64 (resmi olmayan port)	23.10-1+b1	25.335,6 kB	184.048,0 kB	[dosya listesi]