| Paketname | mpqc |
| Beschreibung | The Massively Parallel Quantum Chemistry Program |
| Archiv/Repository | Offizielles Ubuntu Archiv lucid (universe) |
| Version | 2.3.1-4 |
| Sektion | universe/science |
| Priorität | optional |
| Installierte Größe | 2240 Byte |
| Hängt ab von | libblas3gf | libblas.so.3gf | libatlas3gf-base, libc6 (>= 2.4), libgcc1 (>= 1:4.1.1), libgfortran3 ( |
| Empfohlene Pakete | |
| Paketbetreuer | Ubuntu MOTU Developers |
| Quelle | |
| Paketgröße | 340064 Byte |
| Prüfsumme MD5 | ccdce0d72ef4843f7daa6af8a9e553ca |
| Prüfsumme SHA1 | a0b27c727b73c654629de204c6479ee6c0e0ca85 |
| Prüfsumme SHA256 | 4af24bba1e0c714d320a26d303b65fdaa123db23ed830e690c0c6f3284bb3be3 |
| Link zum Herunterladen | mpqc_2.3.1-4_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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