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Dual-Functional Tamm-Dancoff Approximation with Self-Interaction-Free Orbitals: Vertical Excitation Energies and Potential Energy Surfaces near an Intersection Seam.
- Source :
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Journal of Physical Chemistry A . 12/28/2017, Vol. 121 Issue 51, p9728-9735. 8p. - Publication Year :
- 2017
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Abstract
- Recently we have developed the dual-functional Tamm-Dancoff approximation (DF-TDA) method. DF-TDA is an alternative to linear-response time-dependent density functional theory (LR-TDDFT) with the advantage of providing a correct double-cone topology of S1/S0 conical intersections. In the DF-TDA method, we employ different functionals, which are denoted G and F, for orbital optimization and Hamiltonian construction. We use the notation DF-TDA/G:F. In the current work, we propose that G be the same as F except for having 100% Hartree-Fock exchange. We use the notation F100 to denote functional F with this modification. A motivation for this is that functionals with 100% Hartree-Fock exchange are one-electron self-interaction-free. Here we validate the use of F100/M06 to compute vertical excitation energies and the global potential energy surface of ammonia near a conical intersection to further validate the F100 method for photochemical problems. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 10895639
- Volume :
- 121
- Issue :
- 51
- Database :
- Academic Search Index
- Journal :
- Journal of Physical Chemistry A
- Publication Type :
- Academic Journal
- Accession number :
- 127104454
- Full Text :
- https://doi.org/10.1021/acs.jpca.7b11400