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Counterpoise orbital basis in SCF computations of conformational energies of molecules

โœ Scribed by G.L. Bendazzoli; P. Palmieri; G.F. Pedulli

Book ID
103011461
Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
760 KB
Volume
29
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

lIze functional counterpoise idea of Boys'knd Bernardi is extended 6~ SCF cqmputations, to fmprave the accuracy of computes &lues of co~fo~ation~ energies of molec~es. It consists of using the same orb&! basis to obtain the SCF energies for different molecular confo_rmations. The procedure is found to be effective for two examples discussed in the paper.

๐Ÿ“œ SIMILAR VOLUMES

Calculation of bond dissociation energie
Calculation of bond dissociation energies of diatomic molecules using bond function basis sets with counterpoise corrections
โœ Zhiru Li; Fu-Ming Tao; Yuh-Kang Pan ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 439 KB

## m Bond function basis sets combined with the counterpoise procedure are used to calculate the molecular dissociation energies D,, of 24 diatomic molecules and ions. The calculated values of D,, are compared to those without bond functions and/or counterpoise corrections. The equilibrium bond le