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Canonical transcorrelated theory with projected Slater-type geminals
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10.1063/1.3688225
/content/aip/journal/jcp/136/8/10.1063/1.3688225
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/8/10.1063/1.3688225

Figures

Image of FIG. 1.
FIG. 1.

Schematic specification of notation for orbital indices in the defined orbital spaces.

Tables

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Table I.

Total energies of the singlet (E(1 A 1)) and triplet (E(3 B 1)) methylene CH2 in E h and the singlet-triplet separation in kcal/mol. CAS (6e, 6o) for all the methods. The CABS singles correction is not included.

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Table II.

Valence correlation energies (in E h ) of the Ne atom with aug-cc-pVXZ for OBS and aug-cc-pVXZ/OptRI for CABS as denoted by aXZ. A Slater geminal with γ = 1.5 a.u. has been used.

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Table III.

Reaction energies (in E h ) of the dissociation C2H2 + 3H2 → 2CH4 computed by CCSD(T), F12-CCSD(T), and CCSD(T)(F12*).

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Table IV.

Equilibrium bond length R e (Å) and harmonic vibrational constant ω e (cm−1) of N2 computed by CCSD(T), F12-CCSD(T), and CCSD(T)(F12*).

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Table V.

List of abbreviations.

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/content/aip/journal/jcp/136/8/10.1063/1.3688225
2012-02-28
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Canonical transcorrelated theory with projected Slater-type geminals
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/8/10.1063/1.3688225
10.1063/1.3688225
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