In modern theoretical chemistry, the importance of the analytic evaluation of energy derivatives from reliable wavefunctions can hardly be overestimated. This monograph presents the formulation and implementation of analytical energy derivative methods in ab initio quantum chemistry. It includes a systematic presentation of the necessary algebraic formulae for all of the derivations. The coverage is limited to derivative methods for wavefunctions based on the variational principle, namely restricted Hartree-Fock (RHF), configuration interaction (CI) and multi-configuration self-consistent-field (MCSCF) wavefunctions. The monograph is intended to facilitate the work of quantum chemists, and will serve as a useful resource for graduate-level students of the field.

Yukio Yamaguchi's profile page

Yoshihiro Osamura's profile page

J. Goddard's profile page

Henry F. Schaefer's profile page

Yukio Yamaguchi is at University of Georgia. Yoshihiro Osamura is at Keio University.

"The authors have provided. . .the reference of choice for introducing a neophyte to the details of analytic derivative methods in electronic structure theory." --Journal of the American Chemical Society

"The authors have provided. . .the reference of choice for introucing a neophyte to the details of analytic derivative methods in electronic structure theory." --Journal of the American Chemical Society