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New implementation of the configuration-based multi-reference second order perturbation theory
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10.1063/1.4757264
/content/aip/journal/jcp/137/14/10.1063/1.4757264
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/14/10.1063/1.4757264

Figures

Image of FIG. 1.
FIG. 1.

Schematic diagram for DRT.

Image of FIG. 2.
FIG. 2.

LiF potential energy curves computed by CASPT2, MRCISD, BW- MRPT2, and DPD-MRPT2. Blue solid curves: MS-CASPT2; green dotted curves: DPD-MRPT2; black dashed–dotted curves: BW-MRPT2; and red dashed curves: MRCISD.

Image of FIG. 3.
FIG. 3.

Potential energy curves for the 21Δ and 31Δ of AgH calculated using (a) MS-CASPT2 without level shift; (b) MS-CASPT2 with 0.3 a.u. level shift; and (c) DPD-MRPT2.

Tables

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Table I.

(a) Classification of sub-DRTs.

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Table II.

Calculations of coupling coefficients.a

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Table III.

Vertical excitation energy comparisons for CO and N2 (eV).a

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Table IV.

The comparison of several methods on the computation of ground state of C4H6 with the reference space of CAS(6,7).a

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Table V.

Comparisons of Energy differences ΔE = E(iso-1) – E(iso-2) (in kcal mol−1) of di-copper complexes computed with different methods and active spaces.

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/content/aip/journal/jcp/137/14/10.1063/1.4757264
2012-10-09
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: New implementation of the configuration-based multi-reference second order perturbation theory
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/14/10.1063/1.4757264
10.1063/1.4757264
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