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Basis set limits of the second order Møller-Plesset correlation energies of water, methane, acetylene, ethylene, and benzene
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10.1063/1.2794036
/content/aip/journal/jcp/127/14/10.1063/1.2794036
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/14/10.1063/1.2794036

Figures

Image of FIG. 1.
FIG. 1.

Normal distributions of errors of the extrapolated basis set limits of the MP2 correlation energies as a function of the data fitted . These limits are obtained from the two-parameter fits with the form using the MP2-F12/B data with (solid lines) and the conventional MP2 data with (dotted lines). The errors are indicated in percentage as the portions of the correlation energies from FEM-MP2.

Tables

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Table I.

Geometrical parameters for , , , , and

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Table II.

RHF and MP2 energies (the correlation energies are given as deviations from the reference FEM-MP2 energies. , , and for He, Ne, and Ar, respectively (Ref. 2), i.e., and ) (in ) for He, Ne, and Ar.

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Table III.

Estimated basis-set-limit MP2 correlation energies (in ).

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Table IV.

Total energies (in ) by RHF, conventional MP2, , and MP2-F12/B.

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Table V.

Valence MP2 correlation energies [the correlation energies are given as deviations from the best estimates: (the extrapolated MP2-F12/B at in Table III), i.e., and ] (in ) for , , , , and .

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/content/aip/journal/jcp/127/14/10.1063/1.2794036
2007-10-10
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Basis set limits of the second order Møller-Plesset correlation energies of water, methane, acetylene, ethylene, and benzene
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/14/10.1063/1.2794036
10.1063/1.2794036
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