28 lines
1.4 KiB
Text
28 lines
1.4 KiB
Text
MPQC is the Massively Parallel Quantum Chemistry Program.
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It computes properties of atoms and molecules from first
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principles using the time independent Schroedinger equation.
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It runs on a wide range of architectures ranging from single
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many-core computers to massively parallel computers. Its design
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is object oriented, using the C++ programming language.
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Capabilities
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* Closed shell, unrestricted and general restricted open shell
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Hartree-Fock energies and gradients
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* Closed shell, unrestricted and general restricted open shell
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density functional theory energies and gradients
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* Second order open shell perturbation theory (OPT2[2]) and
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Z-averaged perturbation theory (ZAPT2) energies.
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* Second order closed shell Moller-Plesset perturbation
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theory energies and gradients.
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* Second order Moller-Plesset perturbation theory
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including an R12/F12 correlation factor. Energies of closed-
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and open-shell systems are supported.
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* Explicitly-correlated R12/F12 coupled-cluster methods via
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interface to Psi3 code and via native (experimental)
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implementation.
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* Explicitly-correlated multireference methods (MRCI, CASPT2)
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via interfaces to GAMESS and MOLCAS codes.
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* Robust internal coordinate geometry optimizer that efficiently
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optimizes molecules with many degrees of freedom. Nearly
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arbitrary internal coordinate constraints can be handled.
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