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Molecular orbital computations of the conformational energy of ethyl methyl phosphate

โœ Scribed by Camillo Tosi; Giovanni Lipari

Book ID
104806440
Publisher
Springer
Year
1981
Tongue
English
Weight
542 KB
Volume
60
Category
Article
ISSN
1432-2234

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๐Ÿ“œ SIMILAR VOLUMES

Counterpoise orbital basis in SCF comput
Counterpoise orbital basis in SCF computations of conformational energies of molecules
โœ G.L. Bendazzoli; P. Palmieri; G.F. Pedulli ๐Ÿ“‚ Article ๐Ÿ“… 1974 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 760 KB

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