✦ LIBER ✦

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

✍ Scribed by M. Belén Ruiz; István Mayer

Book ID: 103031285
Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 629 KB
Volume: 236
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)00155-w

No coin nor oath required. For personal study only.

✦ Synopsis

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.

📜 SIMILAR VOLUMES

A new method to locate saddle points for

A new method to locate saddle points for reactions in solution by using the free-energy gradient method and the mean field approximation

✍ I. Fdez. Galván; M. E. Martín; M. A. Aguilar 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 105 KB 👁 1 views

## Abstract A new method for calculating saddle points of reactions in solution is presented. The main characteristics of the method are: (1) the solute–solvent system is described by the averaged solvent electrostatic potential/molecular dynamics method (ASEP/MD). This is a quantum mechanics/molec