Title: Implementation of the Gaussian 78 Programs on the Nyu Vax11780 A Probe Into Basis Set and Correlation Effects on the Structure of Molecular Complexes Classic Reprint
Publisher: Forgotten Books
Publication Date: 2016
Language: English
ISBN 10: 133426046X
ISBN 13: 9781334260469
Binding: PAP
Condition: New
Weight: 109 grams

About this title

Synopsis

Explore how modern chemistry uses computer programs to model drug-receptor interactions and electron correlations.

This guide summarizes how Gaussian 78 and related tools are used to study small molecular complexes. It covers how nuclear and electronic forces are calculated from first derivatives, how different basis sets influence results, and how electron correlation is evaluated with MP2 and MP3 methods. The work highlights practical approaches for handling large calculations, including job control, restart capabilities, and comparing calculations across hardware platforms.

Through concrete model systems, the reader sees how alignment between fragments and basis-set choices affect predicted interaction energies. It also shows how decomposition schemes separate electrostatic, polarization, exchange, and charge-transfer components, and how correlation changes (or doesn’t) alter conclusions about molecular binding.

How to set up SCF calculations with ST0-3G and 4-31G basis sets and interpret their energy breakdowns.
How Morokuma-style energy decomposition helps explain complex interactions.
How MP2 and MP3 corrections influence preferred molecular alignments and interaction energy.
How interplanar separation and alignment impact stability in realistic drug-receptor models.

Ideal for readers of computational chemistry and molecular modeling who want practical insights into basis set effects and electron correlation in small biological model systems.

"About this title" may belong to another edition of this title.

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