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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 Moeller-Plesset pertubation theory (MP2)
Additionally, it can compute energies for the following methods: * 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(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 (2.3.1-6) unstable; urgency=low * Upload to unstable. * debian/mpqcval: Fix using default directory if no files are specified on the command-line. * debian/rules (OPENMPIARGS): Enable MPI configure switches. -- Michael Banck <email@example.com> Sat, 27 Feb 2010 15:55:01 +0100 mpqc (2.3.1-5) experimental; urgency=low * debian/mpqc.docs: Added CITATION, thanks to Chris Walker. more»
This package was debianized by Michael Banck <firstname.lastname@example.org> on Sat, 13 Oct 2001. It was downl more»