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Potential energy surface studies via a single root multireference coupled cluster theory
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10.1063/1.3467899
/content/aip/journal/jcp/133/7/10.1063/1.3467899
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/7/10.1063/1.3467899
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Tables

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Table I.

Deviation of sr-MRCCSD energies along with other theoretical results (in millihartree) with respect to the FCI results for the ground state of P4/DZP system. The entries within parentheses corresponding to the values with state-averaged CASSCF orbitals.

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Table II.

Deviation of sr-MRCCSD energies along with other theoretical results (in millihartree) with respect to the FCI results for the ground state of H4/DZP system. The entries within parentheses corresponding to the values with state-averaged CASSCF orbitals.

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Table III.

Deviation of sr-MRCCSD energies along with other theoretical results (in millihartree) with respect to the FCI results for the ground state (singlet state) of complex. The entries within parentheses correspond to the values with state-averaged CASSCF orbitals.

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Table IV.

Results of sr-MRCCSD along with other theoretical results (in millihartree) for the lowest singlet state of complex.

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Table V.

Excitation energies (, in eV) of sr-MRCCSD along with other theoretical results for the complex.

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/content/aip/journal/jcp/133/7/10.1063/1.3467899
2010-08-18
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Potential energy surface studies via a single root multireference coupled cluster theory
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/7/10.1063/1.3467899
10.1063/1.3467899
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