Open AccessAnalytic gradient and derivative couplings for the spin-flip extended configuration interaction singles method: Theory, implementation, and application to proton transfer
Author(s) -
Jie Liu,
Axel Koslowski,
Walter Thiel
Publication year - 2018
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.5037081
Subject(s) - excited state , configuration interaction , excitation , surface hopping , orthogonalization , formalism (music) , ground state , perturbation theory (quantum mechanics) , proton , singlet state , atomic physics , chemistry , physics , quantum mechanics , mathematics , algorithm , art , musical , visual arts
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