Implementation of the Gaussian 78 Programs on the Nyu Vax/11-780
Language: English
Published by Forgotten Books, 2024
- Softcover
- New
Seller: Forgotten Books, London, United KingdomForgotten Books
AbeBooks seller since June 2, 2021
Condition: New
US$ 17.15
Quantity: Over 20 available
Add to basketItem description from seller
Print on Demand. This book reports on the implementation of the Gaussian 78 programs for ab-initio quantum mechanical calculations of molecular electronic structure on the New York University VAX/11-780 minicomputer. The author shares the results of a theoretical investigation of a model for drug receptor complexes, and explains the use of this system of programs for the study of molecular complexes that serve as models of drug receptor interactions. Insights gleaned from the investigation of these models can be extrapolated to similar systems, providing significant information about the nature and mechanisms of biological and pharmacological interactions. This book is a reproduction of an important historical work, digitally reconstructed using state-of-the-art technology to preserve the original format. In rare cases, an imperfection in the original, such as a blemish or missing page, may be replicated in the book.
Seller Inventory # 9781334260469_0
- Title
- Implementation of the Gaussian 78 Programs on the Nyu Vax/11-780
- Author
- Sid Topiol, Jules W. Moskowitz
- Publisher
- Forgotten Books
- Publication year
- 2024
- Condition
- New
- Book Type
- print-on-demand item
- Binding
- Paperback
- Language
- English
- ISBN 10
- 133426046X
- ISBN 13
- 9781334260469
- Seller catalogs
- Physics
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.
"Synopsis" may belong to another edition of this title.
Forgotten Books
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Forgotten Books’ Classic Reprint Series utilizes the latest technology to regenerate facsimiles of historically important writings. Careful attention has been made to accurately preserve the original format of each page whilst digitally enhancing the quality of the aged text.
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