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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 second-order Moeller-Plesset pertubation theory (MP2)
Additionally, it can compute energies for the following methods: * Open shell MP2 and closed shell explicitly correlated MP2 theory (MP2-R12) * Second order open shell pertubation theory (OPT2) * Z-averaged pertubation theory (ZAPT2)
It also includes an internal coordinate geometry optimizer.
MPQC is built upon the Scientific Computing Toolkit (SC).
The Massively Parallel Quantum Chemistry Program MPQC 2.3 DESCRIPTION =========== MPQC computes the properties of molecules, ab initio, on a wide variety of computer architectures. MPQC can compute closed shell and general restricted open shell Hartree-Fock energies and gradients, density functional theory energies and gradients, second order o more»
mpqc for Debian --------------- -- The mpqc validation suite -- To run the mpqc validation suite, install the mpqc-support package, make a "/tmp/mpqc-val" directory and do cd /tmp/mpqc-val; mpqcval or, if you do not want to run the whole validation suite (which takes a *lot* of time), do something like cd /tmp/mpqc-val; mpqcval /usr/share/mpqc/validate/h2o_* You can check the .out files more»
MPQC(1) MPQC(1) NAME mpqc - The Massively Parallel Quantum Chemistry program (MPQC) SYNOPSIS mpqc [options] [filename] DESCRIPTION MPQC computes the properties of molecules, ab initio, on a wide variety of computer architectures. It can compute closed shell and general restricted openshell H more»
mpqc (2.3.1-14) unstable; urgency=low * debian/rules (override_dh_auto_test): Set OMPI_MCA_plm_rs more»
MPQC REVISION HISTORY Following is a brief summary of changes made in e more»
TODO for mpqc ------------- + mpqc creates own manpages for sc-config, mpqc, ... - Shall we ship more»
This package was debianized by Michael Banck <firstname.lastname@example.org> on Sat, 13 Oct 2001. It was downl more»