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MPQC is the Massively Parallel Quantum Chemistry Program. It computes
properties of atoms and molecules from first principles using the time
independent Schrodinger equation. It runs on a wide range of architectures
ranging from individual workstations to symmetric multiprocessors to
massively parallel computers. Its design is object oriented, using the C++
programming language.
Capabilities
o Closed shell and general restricted open shell Hartree-Fock energies and
gradients
o Second order open shell perturbation theory (OPT2[2]) and Z-averaged
perturbation theory (ZAPT2) energies.
o Second order closed shell Moller-Plesset perturbation theory energies and
gradients.
o Robust internal coordinate geometry optimizer that efficiently optimizes
molecules with many degrees of freedom.
You can also validate your mpqc binaries when you employ other settings by:
% make validate >& validate.log &
(it may take few days, though)
For details, please see file:///usr/local/share/doc/mpqc/hierarchy.html
or http://aros.ca.sandia.gov/~cljanss/mpqc/html/ValidatingMPQC.html.
WWW: http://aros.ca.sandia.gov/~cljanss/mpqc/
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