| Paketname | mpqc-openmpi |
| Beschreibung | The Massively Parallel Quantum Chemistry Program (OpenMPI Version) |
| Archiv/Repository | Offizielles Debian Archiv squeeze (main) |
| Version | 2.3.1-6 |
| Sektion | science |
| Priorität | optional |
| Installierte Größe | 5964 Byte |
| Hängt ab von | libblas3gf | libblas.so.3gf | libatlas3gf-base, libc6 (>= 2.3.6-6~), libgcc1 (>= 1:4.1.1), libgfortr |
| Empfohlene Pakete | |
| Paketbetreuer | Debichem Team |
| Quelle | mpqc |
| Paketgröße | 2287944 Byte |
| Prüfsumme MD5 | 9d21038f1adbdaf859f697cca111a06d |
| Prüfsumme SHA1 | 7a9049c81e7ccad93bbb56b520559c45393bad73 |
| Prüfsumme SHA256 | e263268647380ab513a6488d3505856b0dcccdd9b5f28f8e253eeeef199d5cfa |
| Link zum Herunterladen | mpqc-openmpi_2.3.1-6_i386.deb |
| Ausführliche Beschreibung | 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[2])
* Z-averaged pertubation theory (ZAPT2)
.
It also includes an internal coordinate geometry optimizer.
.
MPQC is built upon the Scientific Computing Toolkit (SC).
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