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Determining quasidiabatic coupled electronic state Hamiltonians using derivative couplings: A normal equations based method
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10.1063/1.2978389
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Affiliations:
1 Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, USA
a) Electronic mail: yarkony@jhu.edu.
J. Chem. Phys. 129, 124104 (2008)
/content/aip/journal/jcp/129/12/10.1063/1.2978389
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/12/10.1063/1.2978389

## Figures

FIG. 1.

Symmetry behavior of the (a) and (b) defined surfaces as characterized by the relations derived in the Appendix. The plot shows the of actual vs symmetry predicted values for coefficients. The black circles denote the block, the blue squares denote the blocks, and the red triangles denote the blocks. The dashed lines bound a region of error on values.

FIG. 2.

Fit characteristics for the surface. The plot shows the of predicted vs ab initio values for energy, energy gradients, and coupling gradients. The blue circles denote the set of points and the red triangles denote the (min) set. (a), (b), and (c) present the , , and state energies, respectively. (d), (e), and (f) present the , , and energy gradients, respectively. (g), (h), and (i) present the , , and coupling gradients, respectively.

FIG. 3.

Fit characteristics for the surface. The plot shows the of predicted vs ab initio values for energy, energy gradients, and coupling gradients. The blue circles denote the set of points and the red triangles denote the (min) set. (a), (b), and (c) present the , , and state energies, respectively. (d), (e), and (f) present the , , and energy gradients, respectively. (g), (h), and (i) present the , , and coupling gradients, respectively.

FIG. 4.

Fit characteristics for the (all) surface. The plot shows the of predicted vs ab initio values for energy, energy gradients, and coupling gradients. The blue circles denote the set of points and the red triangles denote the (min) set. (a), (b), and (c) present the , , and state energies, respectively. (d), (e), and (f) present the , , and energy gradients, respectively. (g), (h), and (i) present the , , and coupling gradients, respectively.

## Tables

Table I.

Sets of nuclear displacements.

Table II.

Nonzero vibronic matrix elements. If symmetry unique term is omitted the nonzero term is symmetry unique.

/content/aip/journal/jcp/129/12/10.1063/1.2978389
2008-09-23
2014-04-19

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