Package: mpqc (2.3.1-4) [universe]
Links for mpqc
Download Source Package mpqc:
Original Maintainers (usually from Debian):
- Debichem Team (Mail Archive)
- Michael Banck
- Daniel Leidert (dale)
- LI Daobing
It should generally not be necessary for users to contact the original maintainer.
- Homepage [www.mpqc.org]
The 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 Moeller-Plesset pertubation theory (MP2)
Additionally, it can compute energies for the following methods:
* Second order open shell pertubation theory (OPT2) * Z-averaged pertubation theory (ZAPT2)
It also includes an internal coordinate geometry optimizer.
MPQC is built upon the Scientific Computing Toolkit (SC).
Other Packages Related to mpqc
- dep: libgcc1 (>= 1:4.1.1)
- GCC support library
- dep: libgfortran3 (>= 4.3)
- Runtime library for GNU Fortran applications
- dep: libsc7
- The Scientific Computing Toolkit
- dep: libstdc++6 (>= 4.2.1)
- The GNU Standard C++ Library v3
- sug: mpqc-support
- Support programs and tools for MPQC