Can I read Deriving gradient formulae for SCF methods by using Brillouin-type theorems. Gradient in the HPHF method on EtoBox?

Deriving gradient formulae for SCF methods by using Brillouin-type theorems. Gradient in the HPHF method by M. Belén Ruiz; István Mayer is a scholarly article available to read on EtoBox.

What is Deriving gradient formulae for SCF methods by using Brillouin-type theorems. Gradient in the HPHF method about?

It is discussed that the derivation of different SCF-type equations through the relevant (generalized) Brillouin theorems can be utilized to obtain the energy gradients of the method studied. This is illustrated for the case of the UHF method and used to obtain the gradient formula applicable in the framework of the half-projected Hartree-Fock method. The approach should also be applicable to MC-SCF theories.

Author

M. Belén Ruiz; István Mayer

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)

Published

1995

Language

EN