Handbook Of Computational Quantum Chemistry

This comprehensive text provides upper-level undergraduates and graduate students with an accessible introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations. Topics include the Hartree-Fock method; matrix SCF equations; the implementation of the closed-shell case; and an introduction to molecular integrals that extends to their implementation. Other subjects include open shells; population analysis; molecular symmetry; linear multi-determinant methods; time-dependent perturbations; density functional theory; and implementing the Kohn-Sham equations. The text concludes with suggestions for additional reading. 1998 ed.Cook, David B. is the author of 'Handbook Of Computational Quantum Chemistry ', published 2005 under ISBN 9780486443072 and ISBN 0486443078.