deb_control_files:
- control
- md5sums
deb_fields:
Architecture: amd64
Depends: libc6 (>= 2.34), libgcc-s1 (>= 3.0), libgfortran5 (>= 10), libgomp1 (>=
4.4), libhdf5-103-1t64, libopenblas64-0 | libblas64.so.3, libopenblas64-0 | liblapack64.so.3,
libxc9 (>= 5.2.2), openmolcas-data (= 23.10-1), python3, python3-lxml, python3-pyparsing,
python3-six
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)
Homepage: https://gitlab.com/Molcas/OpenMolcas
Installed-Size: '175950'
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Package: openmolcas
Priority: optional
Section: science
Source: openmolcas (23.10-1)
Version: 23.10-1+b1
srcpkg_name: openmolcas
srcpkg_version: 23.10-1