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Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. II. An efficient algorithm for matrix elements and analytical energy gradients in VBSCF method
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10.1063/1.4801632
/content/aip/journal/jcp/138/16/10.1063/1.4801632
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/16/10.1063/1.4801632

Figures

Image of FIG. 1.
FIG. 1.

The optimized geometries (in Å and degree) for the D-A reaction of butadiene and ethylene. X1, X2, X3 are the midpoints of C2C3, C1C4, and C5C6, respectively.

Image of Scheme 1.
Scheme 1.

Fundamental VB structures used in VB calculations.

Tables

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Table I.

Expression of n-RDMs containing auxiliary inactive orbitals.

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Table II.

The weights of VB structures at various geometries of Diels-Alder reaction of 1,3-butadiene and ethylene.

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Table III.

The overlap (V) of neighboring active LFOs at various geometries of Diels-Alder reaction butadiene and ethylene. a

Generic image for table
Table IV.

D-A reaction barriers (E) and reaction enthalpies (ΔH) of butadiene and ethylene by various methods (energies are given in kcal/mol, the values include the zero-point energy correction obtained at B3LYP level are given in parentheses).

Generic image for table
Table V.

The RE cov-ion and values at different geometries (the energies are given in kcal/mol).

Generic image for table
Table VI.

The CPU times per iteration (s) of the novel algorithm.

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/content/aip/journal/jcp/138/16/10.1063/1.4801632
2013-04-26
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. II. An efficient algorithm for matrix elements and analytical energy gradients in VBSCF method
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/16/10.1063/1.4801632
10.1063/1.4801632
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