On the transition state in the Xα method

✍ Scribed by Nelson H.F. Beebe

• Publisher: Elsevier Science
• Year: 1973
• Tongue: English
• Weight: 453 KB
• Volume: 19
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(73)85077-8

✦ Synopsis

The total energy in the XCY method is expanded in a power series ir~voIving derivatives wi:h respect to occupation numbers, and it is shown that this allows accurate conlputat~on of er:ergy differences with very little addiiional labor over a single total energy calculation.

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