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The use of symmetry in the self-consistent field theory of the localised molecular orbital

โœ Scribed by David Peters


Publisher
Springer
Year
1972
Tongue
English
Weight
595 KB
Volume
24
Category
Article
ISSN
1432-2234

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๐Ÿ“œ SIMILAR VOLUMES


An algorithm for the use of symmetry in
โœ N.W. Winter; W.C. Ermler; R.M. Pitzer ๐Ÿ“‚ Article ๐Ÿ“… 1973 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 330 KB

The application of a simple relationship between atomic orbital integrals and symmetry orbital integrals is described in connection with traditional uses of symmetry. The simple modifications for impIementation in the POLYATOM molecular self-consistent-field programs arc given and discussed. Example

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The bi-variational self-consistent field equations are solved to isolate the resonant orbitals for the CO and C2H 4 molecules. These orbitals offer some correlation between the shape resonances in e-molecule scattering and the LUMO of the target molecule. The resonant orbital on the real line is sho

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โœ C. M. Zicovich-Wilson; R. Dovesi ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 208 KB ๐Ÿ‘ 2 views

The use of symmetry-adapted crystalline orbitals SACOs in self- ## ลฝ . consistent-field SCF schemes for infinite periodic systems is discussed and documented with reference to many examples. The symmetry information generated during the SACOs construction is used to illustrate some particular fea