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Number of Terms : 8142 Number of Definitions : 9135
mpqc1. 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). From Debian 3.0r0 APT |
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