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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

New parallel algorithm for MP2 energy gradient calculations

Kazuya Ishimura1, Peter Pulay, Shigeru Nagase

  • 1Department of Theoretical Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki, Aichi 444-8585, Japan.

Journal of Computational Chemistry
|April 24, 2007
PubMed

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