On the justifiability of neglect of differential overlap molecular orbital methods

✍ Scribed by K.R. Roby

• Publisher: Elsevier Science
• Year: 1971
• Tongue: English
• Weight: 618 KB
• Volume: 11
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(71)80519-5

✦ Synopsis

A theorem found recentIy is used to justify dirktly the NDDO approximate MoIecuhr hrbitai method. A simifar ,' justikation of CNDO-type methods cannot be obtained. The theorem also suggests how previous treatments based '_ .' on a power series expansion may be generaiiscd so that divergence difficulties are Goided.

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