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Variational expectation values and perturbation theory corrections

โœ Scribed by M. Cohen; R.P. McEachran; Anne Rotenberg


Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
776 KB
Volume
25
Category
Article
ISSN
0009-2614

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๐Ÿ“œ SIMILAR VOLUMES


Perturbation corrections to Koopmans' th
โœ Delano P. Chong; Yuuzi Takahata ๐Ÿ“‚ Article ๐Ÿ“… 1977 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 532 KB

## Abstract Energyโ€shifted perturbation theory is studied in connection with corrections to Koopmans' theorem. The first three vertical Ionization potentials of N~2~, C~2~H~2~, and HCN are computed with basis sets of doubleโ€zeta Gaussianโ€type orbitals and doubleโ€zeta GTO plus polarization functions