| Paketname | mpqc |
| Beschreibung | The Massively Parallel Quantum Chemistry Program |
| Archiv/Repository | Offizielles Debian Archiv squeeze (main) |
| Version | 2.3.1-6 |
| Sektion | science |
| Priorität | optional |
| Installierte Größe | 324 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 | |
| Paketgröße | 88610 Byte |
| Prüfsumme MD5 | 922fe43e857a8a82a08ab2060a41ab71 |
| Prüfsumme SHA1 | 85ad541b5776203373b4d5da73a1bac2eca392d4 |
| Prüfsumme SHA256 | 79897a1784db2cedb19abd0e0d09700588e9312b06ccc4c46d7e72272163a470 |
| Link zum Herunterladen | mpqc_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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