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Linux temps réel embarqué et outils de développements
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Technique |
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mpqc
| mpqc | The Massively Parallel Quantum Chemistry Program | | Priority | |
| Section | science |
| Installed size | 2216 |
| Maintainer | Michael Banck <mbanck@debian.org> |
| Architecture | i386 |
| Version | 2.3.1-1 |
| Depends | atlas3-base | lapack3 | liblapack.so.3, atlas3-base | refblas3 | libblas.so.3, libc6 (>= 2.3.6-6), libg2c0 (>= 1 |
| Suggests | mpqc-support |
| File name | pool/main/m/mpqc/mpqc_2.3.1-1_i386.deb |
| Description | MPQC computes the properties of molecules through ab-initio methods. It can compute closed shell and general restricted open shell Hartree-Fock energies and gradients, density functional theory energies and gradients, second order open shell perturbation theory (OPT2[2]) and Z-averaged perturbation theory (ZAPT2) energies, and second order closed shell Moeller-Plesset perturbation theory energies and gradients. It also includes an internal coordinate geometry optimizer. . MPQC is build upon the Scientific Computing Toolkit (SC). |
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Etude RTOS