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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
/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

Image of FIG. 1.
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.

Image of FIG. 2.
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.

Image of FIG. 3.
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.

Image of FIG. 4.
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

Generic image for table
Table I.

Sets of nuclear displacements.

Generic image for table
Table II.

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

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/content/aip/journal/jcp/129/12/10.1063/1.2978389
2008-09-23
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Determining quasidiabatic coupled electronic state Hamiltonians using derivative couplings: A normal equations based method
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/12/10.1063/1.2978389
10.1063/1.2978389
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