deb_control_files:
- control
- md5sums
deb_fields:
Architecture: amd64
Depends: libsc-data (= 2.3.1-22), mpi-default-bin, libc6 (>= 2.34), libgcc-s1 (>=
3.0), libopenmpi3 (>= 4.1.4), libsc7v5 (>= 2.3.1), libstdc++6 (>= 5.2)
Description: |-
Massively Parallel Quantum Chemistry Program
MPQC is an ab-inito quantum chemistry program. It is especially designed
to compute molecules in a highly parallelized fashion.
.
It can compute energies and gradients for the following methods:
* Closed shell and general restricted open shell Hartree-Fock (HF)
* Density Functional Theory (DFT)
* Closed shell second-order Moeller-Plesset perturbation theory (MP2)
.
Additionally, it can compute energies for the following methods:
* Open shell MP2 and closed shell explicitly correlated MP2 theory (MP2-R12)
* Second order open shell pertubation theory (OPT2[2])
* Z-averaged pertubation theory (ZAPT2)
.
It also includes an internal coordinate geometry optimizer.
.
MPQC is built upon the Scientific Computing Toolkit (SC).
Homepage: http://www.mpqc.org
Installed-Size: '317'
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Package: mpqc
Priority: optional
Section: science
Suggests: mpqc-support
Version: 2.3.1-22
srcpkg_name: mpqc
srcpkg_version: 2.3.1-22