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
Language: English
Published by Forgotten Books, 2016
- Softcover
- New
Seller: PBShop.store US, Wood Dale, IL, U.S.A.PBShop.store US
AbeBooks seller since April 7, 2005
Condition: New
US$ 27.12
Quantity: 15 available
Add to basketItem description from seller
New Book. Shipped from UK. Established seller since 2000.
Seller Inventory # LW-9781334260469
- 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
- Author
- Sid Topiol
- Publisher
- Forgotten Books
- Publication year
- 2016
- Condition
- New
- Binding
- PAP
- Language
- English
- ISBN 10
- 133426046X
- ISBN 13
- 9781334260469
- Item weight
- 109 grams
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.
PBShop.store US
Wood Dale, IL, U.S.A.
AbeBooks seller since April 7, 2005
Shipping rates within U.S.A.
| Item | 7 to 14 business days | 7 to 14 business days |
|---|---|---|
| First item | US$ 0.00 | US$ 0.00 |
Payment methods
Store description
We first started out as “The Paperback Exchange,” a chain of physical bookstores where we would part exchange your beloved books for new stories to transport you to faraway places. However, as shopping started to evolve to online shops and marketplaces, we bid our stores goodbye to become “PBShop.” This transition has only allowed us to blossom as we now ship thousands of titles to book lovers across the globe. We pride ourselves in being a community of local book lovers which allows our passion and devotion to shine in everything we do. In 2020 we not only celebrated our 20th birthday but our 1st birthday as being completely employee owned after becoming an E.O.T in September 2019. We are proud to be different and embrace standing apart on a book mountain by working from a virtual inventory which allows us to provide thousands of books that may be difficult to get for your bookshelf or your studies. Working with a number of different suppliers allows us to explore other avenues such as puzzles, sheet music and even stationery so we really do have something for everyone. Life is about being versatile in all realms of existence. If this is your first visit or you are a returning customer, we would like to welcome you to the PBShop family, for there is no friend as loyal as a book. We are a company who put our customers at the centre of everything we do as we understand the importance of reading because once you learn to read, you will forever be free. There are a whole lot of things in this world of ours that we are yet to explore, which is why we will forever inspire curious minds.…
Specialty
Hardbacks, PaperbacksSeller's business information
Pbshop.co.uk Ltd
Unit 22 Horcott Industrial Estate, Horcott Road
Fairford, United Kingdom GL7 4BX
Terms of sale
Returns Policy
We ask all customers to contact us for authorisation should they wish to return their order. Orders returned without authorisation may not be credited.
If you wish to return, please contact us within 14 days of receiving your order to obtain authorisation.
Returns requested beyond this time will not be authorised.
Our team will provide full instructions on how to return your order and once received our returns department will process your refund.
Please note the cost to return any unwanted order to us is borne by the buyer.
Should your order arrive damaged, not as advertised or faulty, we must be advised of this within 14 days of delivery. Please contact us so we can find the best solution for you.
Our Customer Care Team can be contacted via emailing paperback-us@paperbackshop.co.uk, or by calling our UK Office on +441285 712 917. We are available 9:00am till 5:30pm GMT weekdays and 9:00am till 1:00pm GMT on Saturdays.
Shipping terms
Books are shipped from UK warehouse. Delivery thereafter is between 4 and 14 business days dependant upon your location - please do contact us with any queries you may have.