Non-adiabatic couplings by time-dependent density functional theory

Roi Baer*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

94 Scopus citations


A method is developed to compute non-adiabatic couplings (NACs) between the electronically ground and excited states of a molecule. Applying the method to the H + H2 system, using the adiabatic local density approximation (ALDA), yields very good results as long as the CI is not approached too closely.

Original languageAmerican English
Pages (from-to)75-79
Number of pages5
JournalChemical Physics Letters
Issue number1-2
StatePublished - 23 Sep 2002

Bibliographical note

Funding Information:
I thank D. Yarkony for his comments and for supplying his detailed computational results to facilitate the comparison. The research was supported by the Israel–US Binational Science Foundation Grant no. 1998108.


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