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Analytic derivative couplings between configuration-interaction-singles states with built-in electron-translation factors for translational invariance
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10.1063/1.3665031
/content/aip/journal/jcp/135/23/10.1063/1.3665031
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/23/10.1063/1.3665031

Figures

Image of FIG. 1.
FIG. 1.

The structure of naphthalene. Carbon labels and hydrogen labels are used in Table IV. Black and grey points represent carbons and hydrogens, respectively.

Image of FIG. 2.
FIG. 2.

Derivative coupling vectors for naphthalene computed using analytical theory (solid blue arrows, CIS, Eqs. (81)–(83)) and corrected using built-in electron-translation factors (dashed red arrows, ETF, Eq. (121)) at left; omitting all Pulay terms (solid magenta arrows, NP, Eq. (88)) at right. The qualitative difference between the panels indicates that Pulay effects cannot be neglected.

Tables

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Table I.

Excitation energies for the first six singlet CIS states of HF/cc-pVDZ-optimized LiH. The ground state (VDZ) Hartree-Fock energy is E = −7.983686 .

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Table II.

Derivative couplings between the first and fourth CIS states of LiH at the HF/cc-pVDZ level of theory computed by finite difference (FD, Eq. (87)), analytical theory (CIS, Eqs. (81)–(83)), CIS with Pulay terms omitted (NP, Eq. (88)), and CIS corrected using built-in electron-translation factors (ETF, Eq. (121)). Note that FD and CIS agree to at least the expected order of errors (∼10−4 ).

Generic image for table
Table III.

Excitation energies for the first three singlet CIS states of HF/VDZ-optimized naphthalene. The ground state Hartree-Fock energy is E = −383.384480 .

Generic image for table
Table IV.

Magnitudes of the vector derivative couplings between the first and second CIS states of naphthalene, as computed using analytical theory (CIS, Eqs. (81)–(83)), CIS with Pulay terms omitted (NP, Eq. (88)), and CIS corrected using built-in electron-translation factors (ETF, Eq. (121)). Atom labels refer to Figure 1.

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/content/aip/journal/jcp/135/23/10.1063/1.3665031
2011-12-19
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Analytic derivative couplings between configuration-interaction-singles states with built-in electron-translation factors for translational invariance
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/23/10.1063/1.3665031
10.1063/1.3665031
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