Analytic MRCI gradient for excited states: formalism and application to the n-π∗ valence- and n-(3s,3p) Rydberg states of formaldehyde
Author:
Publisher
Informa UK Limited
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics
Link
http://www.tandfonline.com/doi/pdf/10.1080/00268970210155121
Reference57 articles.
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5. Generalization of analytic configuration interaction (CI) gradient techniques for potential energy hypersurfaces, including a solution to the coupled perturbed Hartree–Fock equations for multiconfiguration SCF molecular wave functions
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