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Molecular electronic-structure theory

Tác giả: Trygve Helgaker, Poul Jorgensen, Jeppe Olsen

Topics covered in the book include: Second quantization with spin adaptation. Gaussian basis sets and molecular-integral evaluation. Hartree-Fock theory. Configuration-interaction and multi-configurational self-consistent theory. Coupled-cluster theory for ground and excited states. Perturbation ...

The quantum theory of atoms in molecules : from solid state to DNA and drug design

Tác giả: Chérif F. Matta, Russell J. Boyd

This book distills the knowledge gained from research into atoms in molecules over the last 10 years into a unique, handy reference. Throughout, the authors address a wide audience, such that this volume may equally be used as a textbook without compromising its research-oriented character. Clearly ...