Ab Initio Methods in Quantum Chemistry/Part 2 (Advances in Chemical Physics)

Name: Ab Initio Methods in Quantum Chemistry/Part 2 (Advances in Chemical Physics)
ISBN: 9780471909019

4/5

Formato: 598 paginas
Primera publicación: May 1987
Editores: John Wiley & Sons Inc
Idioma: English

This book is essentially a textbook on MCSCF theory, and a very good one at that. Werner, Shephard and Roos all write about their particular area of MCSCF theory: Werner on direct CI methods, Shepard a 198 page summary of everything one might need to know, from theory to optimal Fortran loops, and Roos on CASSCF.

There have been a few good books covering the basic molecular orbital theory but they offer very little information on how one should deal with structures beyond ground state closed-shell systems. Such problems are commonly known as closed-shell HF-type problems and are only a small fraction of the issues in the electronic strucuture theory.

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