24 lines
1.1 KiB
Text
24 lines
1.1 KiB
Text
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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o Closed shell and general restricted open shell Hartree-Fock energies and
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gradients
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o Second order open shell perturbation theory (OPT2[2]) and Z-averaged
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perturbation theory (ZAPT2) energies.
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o Second order closed shell Moller-Plesset perturbation theory energies and
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gradients.
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o Robust internal coordinate geometry optimizer that efficiently optimizes
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molecules with many degrees of freedom.
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You can also validate your mpqc binaries when you employ other settings by:
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% make validate >& validate.log &
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(it may take few days, though)
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For details, please see file:///usr/local/share/doc/mpqc/hierarchy.html
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or http://aros.ca.sandia.gov/~cljanss/mpqc/html/ValidatingMPQC.html.
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WWW: http://aros.ca.sandia.gov/~cljanss/mpqc/
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