Definition: mpqc: The Massively Parallel Quantum Chemistry Program 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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Source: Debian 3.0r0 APT / Linux Dictionary V 0.16
http://www.tldp.org/LDP/Linux-Dictionary/html/index.html
Author: Binh Nguyen linuxfilesystem(at)yahoo(dot)com(dot)au
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