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23 lines
835 B
Plaintext
23 lines
835 B
Plaintext
MPQC is the Massively Parallel Quantum Chemistry Program. It computes
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properties of atoms and molecules from first principles using the time
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independent Schrodinger equation. It runs on a wide range of architectures
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ranging from individual workstations to symmetric multiprocessors to
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massively parallel computers. Its design is object oriented, using the C++
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programming language.
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Capabilities
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Closed shell and general restricted open shell Hartree-Fock energies and
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gradients
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Second order open shell perturbation theory (OPT2[2]) and Z-averaged
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perturbation theory (ZAPT2) energies.
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Second order closed shell Moller-Plesset perturbation theory energies and
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gradients.
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Robust internal coordinate geometry optimizer that efficiently optimizes
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molecules with many degrees of freedom.
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WWW: http://aros.ca.sandia.gov/~cljanss/mpqc/
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