Article ID Journal Published Year Pages File Type
5389786 Chemical Physics Letters 2007 6 Pages PDF
Abstract
TDDFT is combined with cc-VSCF method to calculate the fundamental vibrational frequency of the electronic excited states. TDDFT is shown to provide the harmonic and anharmonic frequencies for various excited states with reasonable accuracy by using hybrid functionals.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Anharmonic vibrational state calculations in the electronic excited states studied by time-dependent density functional theory
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