Package: openmolcas (25.02-2 and others)

[ Source: 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)

Other Packages Related to openmolcas

• dep: libc6 (>= 2.33) [sparc64]

  GNU C Library: Shared libraries
  also a virtual package provided by libc6-udeb

  dep: libc6 (>= 2.34) [amd64, riscv64]

  dep: libc6 (>= 2.38) [arm64, mips64el, ppc64, ppc64el, s390x]

  dep: libc6 (>= 2.41) [loong64]

• dep: libc6.1 (>= 2.38) [alpha]

  GNU C Library: Shared libraries
  also a virtual package provided by libc6.1-udeb

• dep: libcurl4 (>= 7.16.2) [sparc64]

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

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

  GCC support library

  dep: libgcc-s1 (>= 3.4) [alpha, 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 [sparc64]

  HDF5 C runtime files - serial version

• dep: libhdf5-310 (>= 1.14.3) [not sparc64]

  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: 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 (= 25.02-2) [not 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 [sparc64]

  Python 2 and 3 compatibility library

• dep: zlib1g (>= 1:1.1.4) [sparc64]

  compression library - runtime

Download openmolcas

Download for all available architectures

Architecture	Version	Package Size	Installed Size	Files
alpha (unofficial port)	25.02-2	29,131.5 kB	1,442,304.0 kB	[list of files]
amd64	25.02-2	30,796.5 kB	1,441,829.0 kB	[list of files]
arm64	25.02-2	28,120.4 kB	1,430,218.0 kB	[list of files]
loong64 (unofficial port)	25.02-2	28,573.0 kB	1,433,663.0 kB	[list of files]
mips64el	25.02-2	28,272.9 kB	1,444,245.0 kB	[list of files]
ppc64 (unofficial port)	25.02-2	31,323.3 kB	1,449,547.0 kB	[list of files]
ppc64el	25.02-2	31,858.5 kB	1,445,958.0 kB	[list of files]
riscv64	25.02-2	31,957.5 kB	1,421,775.0 kB	[list of files]
s390x	25.02-2	34,222.2 kB	1,450,632.0 kB	[list of files]
sparc64 (unofficial port)	22.02-6	20,382.1 kB	157,868.0 kB	[list of files]