Restricted-Open-Shell G4(MP2)-Type Procedures

Bun Chan, Amir Karton, Krishnan Raghavachari, Leo Radom

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)
219 Downloads (Pure)


In the present study, we have reformulated the G4(MP2) and G4(MP2)-6X procedures for use with a restricted-open-shell (RO) formalism. We find that the resulting ROG4(MP2) and ROG4(MP2)-6X procedures generally perform comparably to the original unrestricted (U) variants, including their performance on radicals. Our analysis suggests that this is due mainly to the inclusion of empirical parameters that overcome the slightly less good performance of the U variants. However, a major practical advantage of ROG4(MP2) and ROG4(MP2)-6X is that they can be used in a wider range of computational chemistry software packages than the U with a large-scale ROG4(MP2)-6X computation for the analogs. We have demonstrated the importance of this aspect dissociation of the dodecahedryl dimer (C20H19)(2).

Original languageEnglish
Pages (from-to)9299-9304
Number of pages6
JournalThe Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
Issue number46
Early online date11 Nov 2016
Publication statusPublished - 23 Nov 2016


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