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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
Closed shell and general restricted open shell Hartree-Fock energies and
gradients
Second order open shell perturbation theory (OPT2[2]) and Z-averaged
perturbation theory (ZAPT2) energies.
Second order closed shell Moller-Plesset perturbation theory energies and
gradients.
Robust internal coordinate geometry optimizer that efficiently optimizes
molecules with many degrees of freedom.
WWW: http://aros.ca.sandia.gov/~cljanss/mpqc/
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