Analytical approach for the excited-state Hessian in time-dependent density functional theory: Formalism, implementation, and performance
Author:
Funder
National Natural Science Foundation of China
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.3659312
Reference58 articles.
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4. Analytic expression of the second derivatives of electronic energy for full configuration interaction wave functions
5. Analytical second derivatives for excited electronic states using the single excitation configuration interaction method: theory and application to benzo[a]pyrene and chalcone
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