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Source: openmolcas
Section: science
Priority: optional
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders: Michael Banck <mbanck@debian.org>
Build-Depends: debhelper (>= 10),
cmake (>= 3.0.2),
gfortran,
libhdf5-dev,
libopenblas64-openmp-dev,
libjs-jquery,
libjs-underscore,
libxc-dev (>= 5.2.2),
python3-pyparsing,
python3-sphinx,
python3-sphinxcontrib.bibtex
Standards-Version: 4.1.3
X-Python3-Version: >= 3.6
Homepage: https://gitlab.com/Molcas/OpenMolcas
Testsuite: autopkgtest-pkg-python
Vcs-Browser: https://salsa.debian.org/debichem-team/openmolcas
Vcs-Git: https://salsa.debian.org/debichem-team/openmolcas.git
Package: openmolcas
Architecture: any
Depends: ${shlibs:Depends},
${misc:Depends},
${perl:Depends},
openmolcas-data (= ${source:Version}),
python3,
python3-lxml,
python3-pyparsing
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)
Package: openmolcas-data
Architecture: all
Depends: ${misc:Depends}, ${shlibs:Depends}
Description: Quantum chemistry software package (data files)
The key feature of OpenMolcas is the multiconfigurational approach to the
electronic structure.
.
This package contains data files.
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