Package: openmolcas
Version: 26.02-1
Architecture: arm64
Maintainer: Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
Original-Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Installed-Size: 1428629
Depends: libc6 (>= 2.40), libgcc-s1 (>= 3.0), libgfortran5 (>= 10), libgomp1 (>= 4.4), libhdf5-310 (>= 1.14.3), libopenblas64-0 | libblas64.so.3, libopenblas64-0 | liblapack64.so.3, libxc9 (>= 5.2.2), openmolcas-data (= 26.02-1), python3, python3-lxml, python3-pyparsing
Section: science
Priority: optional
Homepage: https://gitlab.com/Molcas/OpenMolcas
Description: 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)
