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Rigorously extensive orbital-invariant renormalized perturbative triples corrections from quasi-variational coupled cluster theory
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10.1063/1.4791636
/content/aip/journal/jcp/138/7/10.1063/1.4791636
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/7/10.1063/1.4791636

Figures

Image of FIG. 1.
FIG. 1.

Calculated potential energy curves for the BH molecule with the aug-cc-pVQZ basis set.

Image of FIG. 2.
FIG. 2.

Errors in calculated potential energies relative to MRAQCC for the BH molecule with the aug-cc-pVQZ basis set.

Image of FIG. 3.
FIG. 3.

Calculated potential energy curves for the HF molecule with the aug-cc-pVQZ basis set.

Image of FIG. 4.
FIG. 4.

Calculated potential energy curves for the OH anion with the aug-cc-pVTZ basis set.

Image of FIG. 5.
FIG. 5.

Calculated potential energy curves for abstracting a single hydrogen atom from the water molecule with the aug-cc-pVDZ basis set.

Image of FIG. 6.
FIG. 6.

Calculated potential energy curves for the F molecule with the aug-cc-pVTZ basis set.

Image of FIG. 7.
FIG. 7.

Calculated potential energy curves for the abstraction of a single hydrogen from the CH molecule with the aug-cc-pVDZ basis set.

Image of FIG. 8.
FIG. 8.

Calculated potential energy curves for the simultaneous stretching of all C-H bonds in the CH molecule with the cc-pVDZ basis set.

Image of FIG. 9.
FIG. 9.

Calculated potential energy curves for stretching the triple bond in acetylene with the aug-cc-pVTZ basis set and the C-H bond length held fixed at 1.06 Å.

Tables

Generic image for table
Table I.

Linked contributions to VCCD along with the equivalent QVCCD terms, where , and where and are unsummed labels denoting the two spinorbitals occupied and unoccupied in the reference wavefunction, respectively.

Generic image for table
Table II.

Linked contributions to VCCD involving the internal-internal Fock matrix elements, , along with the equivalent QVCCD terms.

Generic image for table
Table III.

Summary of potential energy surface errors.

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/content/aip/journal/jcp/138/7/10.1063/1.4791636
2013-02-19
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Rigorously extensive orbital-invariant renormalized perturbative triples corrections from quasi-variational coupled cluster theory
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/7/10.1063/1.4791636
10.1063/1.4791636
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