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Gaussian-4 theory using reduced order perturbation theory
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10.1063/1.2770701
/content/aip/journal/jcp/127/12/10.1063/1.2770701
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/12/10.1063/1.2770701
View: Tables

Tables

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Table I.

Comparison of G4(MP3) and G4(MP2) methods with previous methods.

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Table II.

Relative CPU times used in G3, G3(MP2), G4, and G4(MP2) single point energy calculations (from single processor times).

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Table III.

Comparison of extrapolation of HF energies for the test set.

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Table IV.

Extrapolation of energies to HF limit: comparison with the 4,5 extrapolation for the test set (in kcal/mol).

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Table V.

Comparison of G4, G4(MP3), and G4(MP2) average absolute deviations with and without core correlation (CC). (Results are for the G3/05 test set and in each case the HLC was reoptimized.)

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Table VI.

Results for hexavalent sulfur species.

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Table VII.

Use of geometries and zero-point energies in G4(MP2) theory.

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Table VIII.

Basis sets used in single point HF energy calculations G4(MP2) and G4(MP3) theories.

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/content/aip/journal/jcp/127/12/10.1063/1.2770701
2007-09-26
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Gaussian-4 theory using reduced order perturbation theory
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/12/10.1063/1.2770701
10.1063/1.2770701
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