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mpqc The Massively Parallel Quantum Chemistry Program
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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