Paket: openmolcas (23.10-1 och andra)

[ Källkod: openmolcas  ]

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)

Andra paket besläktade med openmolcas

• dep: libc6 (>= 2.33) [sparc64]

  GNU C-bibliotek: Delade bibliotek
  också ett virtuellt paket som tillhandahålls av libc6-udeb

  dep: libc6 (>= 2.34) [ej sparc64]

• dep: libcurl4 (>= 7.16.2) [sparc64]

  easy-to-use client-side URL transfer library (OpenSSL flavour)

• dep: libgcc-s1 (>= 3.0) [amd64, arm64]

  GCC stödbibliotek

  dep: libgcc-s1 (>= 3.4) [mips64el, ppc64, riscv64, sparc64]

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

• dep: libgfortran5 (>= 10)

  Runtime library for GNU Fortran applications

• dep: libgomp1 (>= 4.4)

  GCC OpenMP (GOMP) support library

• dep: libhdf5-103-1 [ppc64, sparc64]

  HDF5 C runtime files - serial version

• dep: libhdf5-103-1t64 [ej ppc64, sparc64]

  HDF5 C runtime files - serial version

• dep: libopenblas64-0

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

  eller libblas64.so.3

  virtuellt paket som tillhandahålls av 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)

  eller liblapack64.so.3

  virtuellt paket som tillhandahålls av liblapack64-3, libopenblas64-0-openmp, libopenblas64-0-pthread, libopenblas64-0-serial

• dep: libssl3 (>= 3.0.0) [sparc64]

  Secure Sockets Layer toolkit - shared libraries

• dep: libsz2 (>= 1.0.6) [sparc64]

  Adaptive Entropy Coding library - SZIP

• dep: libxc9 (>= 5.2.2)

  Library of Exchange-Correlation Functionals

• dep: openmolcas-data (= 22.02-6) [sparc64]

  Quantum chemistry software package (data files)

  dep: openmolcas-data (= 23.10-1) [ej sparc64]

• 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

• dep: zlib1g (>= 1:1.1.4) [sparc64]

  Kompressionsbibliotek - körtidspaket

Hämta openmolcas

Hämtningar för alla tillgängliga arkitekturer

Arkitektur	Version	Paketstorlek	Installerad storlek	Filer
amd64	23.10-1+b1	25.393,2 kbyte	175.950,0 kbyte	[filförteckning]
arm64	23.10-1+b1	22.863,9 kbyte	165.618,0 kbyte	[filförteckning]
mips64el	23.10-1+b1	23.002,5 kbyte	180.095,0 kbyte	[filförteckning]
ppc64 (inofficiell anpassning)	23.10-1	25.321,2 kbyte	184.111,0 kbyte	[filförteckning]
ppc64el	23.10-1+b1	25.821,9 kbyte	180.660,0 kbyte	[filförteckning]
riscv64	23.10-1+b2	26.507,5 kbyte	158.566,0 kbyte	[filförteckning]
s390x	23.10-1+b1	27.695,3 kbyte	184.229,0 kbyte	[filförteckning]
sparc64 (inofficiell anpassning)	22.02-6	20.382,1 kbyte	157.868,0 kbyte	[filförteckning]