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Reduced multireference coupled cluster method with singles and doubles: Perturbative corrections for triples
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10.1063/1.2194543
/content/aip/journal/jcp/124/17/10.1063/1.2194543
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/17/10.1063/1.2194543
View: Tables

Tables

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Table I.

FCI energy (reported as in a.u.) and energy deviations (in mhartree) from FCI for the ground state of the HF molecule at seven internuclear separations , as obtained with various CC methods and a DZP basis set. The last three columns give the nonparallelism error (NPE) for three intervals of internuclear separations (see the text for details).

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Table II.

Equilibrium spectroscopic constants (in Å and ) for the HF molecule as obtained with various methods and basis sets.

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Table III.

FCI energy (reported as in a.u.) and energy deviations (in mhartree) from FCI for the ground state of the molecule at seven internuclear separations , as obtained with various CC methods and a DZ basis set. The last two columns give the nonparallelism error (NPE) for two intervals of internuclear separations (see the text for details).

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Table IV.

Equilibrium spectroscopic constants (in Å and ) for the molecule as obtained with various methods and basis sets.

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Table V.

Equilibrium spectroscopic constants (in Å and ) for the NO radical as obtained with various methods and basis sets.

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Table VI.

Equilibrium spectroscopic constants (in Å and ) for the cation as obtained with various methods and basis sets.

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Table VII.

Errors in equilibrium harmonic frequencies (in ) as computed with various (T)-corrected methods and cc-pVQZ basis.

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/content/aip/journal/jcp/124/17/10.1063/1.2194543
2006-05-01
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Reduced multireference coupled cluster method with singles and doubles: Perturbative corrections for triples
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/17/10.1063/1.2194543
10.1063/1.2194543
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