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Paket: openmolcas (21.10-1ubuntu1)

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

  • beror
  • rekommenderar
  • föreslår
  • dep: libc6 (>= 2.34)
    GNU C Library: Shared libraries
    också ett virtuellt paket som tillhandahålls av libc6-udeb
  • dep: libgcc-s1 (>= 3.0)
    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 (= 21.10-1ubuntu1)
    Quantum chemistry software package (data files)
  • 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)

Hämta openmolcas

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arm64 25.593,6 kbyte156778 kbyte [filförteckning]