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 equa [...]
Visa längre beskrivning

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.