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An approximate relation between orbital SCF energies and total SCF energy in molecules

✍ Scribed by Ruedenberg, Klaus

Book ID
120880734
Publisher
American Institute of Physics
Year
1977
Tongue
English
Weight
380 KB
Volume
66
Category
Article
ISSN
0021-9606

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πŸ“œ SIMILAR VOLUMES

Counterpoise orbital basis in SCF comput
Counterpoise orbital basis in SCF computations of conformational energies of molecules
✍ G.L. Bendazzoli; P. Palmieri; G.F. Pedulli πŸ“‚ Article πŸ“… 1974 πŸ› Elsevier Science 🌐 English βš– 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