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Hybrid coupled cluster methods: Combining active space coupled cluster methods with coupled cluster singles, doubles, and perturbative triples
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10.1063/1.4716185
/content/aip/journal/jcp/136/19/10.1063/1.4716185
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/19/10.1063/1.4716185
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Tables

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Table I.

The populations of some canonical MOs to the non-canonical active space at the transition state of the H+N2→HN2 reaction. The UHF calculations are carried out with the 6-31G** basis set. Both the non-canonical and the canonical active orbital space are [(3,2);(2,3)].

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Table II.

Ground-state energies for HF at various distances obtained with various CC methods at the 6-31G** basis set. The values (in mH) for various CC methods are the deviations with respect to the FCI values. The MAE and NPE values (in mH) of these CC methods with respect to the FCI values are also listed. The number of active (or pseudoactive) spin orbitals is 2 for the occupied space and 2 for the virtual space.

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Table III.

Ground-state energies for CH4 at various C–H distances obtained with various CC methods at the 6-31G* basis set. The values (in mH) for various CC methods are the deviations with respect to the FCI values. The MAE and NPE values (in mH) of these CC methods with respect to the FCI values are also listed. The number of active spin orbitals is 2 for either the occupied space, or the virtual space.

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Table IV.

Ground-state energies (in a.u.) and reaction barrier heights (in kcal/mol) obtained with various UHF-based CC methods. For reactants, transition states, and products, the values (in mH) of CCSD(T) and CCSD(T)-h are the energy deviations with respect to the CCSDT values. For CCSD(T) and CCSD(T)-h, the deviations of the calculated barriers for the forward and backward reactions with respect to the CCSDT values are listed in parentheses. The canonical active orbital space is [(2,2);(1,3)] for H+F2→HF+F, [(3,2);(2,3)] for H+N2→HN2, and [(2,1);(1,2)] for H2+F→HF+H.

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Table V.

Ground-state energies obtained with various RHF-based CC methods at the cc-pVDZ basis set for F2 at a series of distances (Re = 1.411929Å). The values (in mH) for CCSDT, CCSDtq, CCSD(T)q-h methods are the deviations with respect to the CCSDTQ values. The MAE and NPE values (in mH) of these three CC methods with respect to the CCSDTQ values are also listed. The number of active spin orbitals is 2 for either the occupied space or the virtual space.

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Table VI.

Ground-state energies obtained with various CC methods at the cc-pVDZ basis set for H2O at various O–H distances (Re (O–H) = 0.97551Å, ∠HOH = 110.6°). The values (in mH) for various CC methods are the deviations with respect to the FCI values. The MAE and NPE values (in mH) of various CC methods with respect to the FCI values are also listed. The number of active spin orbitals is 4 for either the occupied space or the virtual space.

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/content/aip/journal/jcp/136/19/10.1063/1.4716185
2012-05-16
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Hybrid coupled cluster methods: Combining active space coupled cluster methods with coupled cluster singles, doubles, and perturbative triples
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/19/10.1063/1.4716185
10.1063/1.4716185
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