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A possible definition of basis set superposition error

✍ Scribed by Ernest R. Davidson; Subhas J. Chakravorty

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 636 KB
Volume: 217
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)e1356-l

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✦ Synopsis

A new definition is suggested for basis set superposition error, Other sources of basis set incompleteness error in the interaction energy are considered. Comparison is made with the counterpoise correction. An explanation is provided for the tendency in water and HF dimers for the counterpoise-corrected correlation energy to seem worse than the uncorrected energy.

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