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Accurately solving the electronic Schrödinger equation of small atoms and molecules using explicitly correlated (-)MR-CI. VIII. Valence excited states of methylene
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10.1063/1.2055207
/content/aip/journal/jcp/123/14/10.1063/1.2055207
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/14/10.1063/1.2055207
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Tables

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Table I.

Geometries optimized at the IC-MR-ACPF/aug-cc-pCVQZ level. All electrons correlated; valence CAS. Experimental equilibrium geometries : , for the ground state and , for the state (Ref. 12). Experimental ground state geometry : , (Ref. 13) and , (Ref. 14).

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Table II.

Deviation of the total energies (in ) and the excitation energies (in ) obtained with a series of multireference-based correlation methods from the respective full-CI values. Full-CI values and geometries taken from Ref. 5. TZ2P basis set; energies for the first two states: and ; core orbital and core complement deleted from orbital expansion space. See text for definition of complete active space (CAS) and restricted active space (RAS).

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Table III.

-MR-ACPF-2 energies (in ) in comparison with literature. (Geometries as in Table I.)

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Table IV.

Nonrelativistic Born-Oppenheimer excitation energies (in ) obtained with -MR-ACPF-2 in comparison with literature. Values in parentheses are corrected for the zero-point energy (ZPE).

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/content/aip/journal/jcp/123/14/10.1063/1.2055207
2005-10-13
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Accurately solving the electronic Schrödinger equation of small atoms and molecules using explicitly correlated (r12-)MR-CI. VIII. Valence excited states of methylene (CH2)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/14/10.1063/1.2055207
10.1063/1.2055207
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