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

Bun Chan; Amir Karton; Krishnan Raghavachari; Leo Radom

doi:10.1021/acs.jpca.6b09361

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

Bun Chan, Amir Karton, Krishnan Raghavachari, Leo Radom

School of Molecular Sciences

Research output: Contribution to journal › Article › peer-review

18 Citations (Scopus)

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Abstract

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 language	English
Pages (from-to)	9299-9304
Number of pages	6
Journal	The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
Volume	120
Issue number	46
Early online date	11 Nov 2016
DOIs	https://doi.org/10.1021/acs.jpca.6b09361
Publication status	Published - 23 Nov 2016

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Chan et al 2016 Restricted-Open-Shell G4(MP2)-Type Procedures
This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry A, copyright © American Chemical Society after peer review and technical editing by the publisher.
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title = "Restricted-Open-Shell G4(MP2)-Type Procedures",

abstract = "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).",

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AU - Chan, Bun

AU - Karton, Amir

AU - Raghavachari, Krishnan

AU - Radom, Leo

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Y1 - 2016/11/23

N2 - 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).

AB - 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).

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KW - THERMOCHEMICAL KINETICS

KW - MAGNITUDE REDUCTION

KW - COMPUTATIONAL COST

KW - HARTREE-FOCK

KW - HYBRID

KW - SET

KW - APPROXIMATION

KW - PERFORMANCE

KW - ENTHALPIES

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DO - 10.1021/acs.jpca.6b09361

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VL - 120

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JO - The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

JF - The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

IS - 46

ER -

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

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