SCF wavefunctions and energies for valence states and excited states of carbon and nitrogen
β Scribed by Peter O'Donnell Offenhartz
- Publisher
- Elsevier Science
- Year
- 1973
- Tongue
- English
- Weight
- 214 KB
- Volume
- 21
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
Ellipsoidal as well as spherical limits for the energies of the Iso,. 2~~ and 3~0, states of H: have been obtained at varidus internuclear di&nces. The improvement obtained for & gro&d-state &ergy in the ellipsoidal knit is about 40% of the difference between the spherical limit and the exact energy
The energies of the lowest singlet (S,) and triplet ( T I ) states of 28 molecules have been calculated by the " half-electron'' (MNDO-HE) and spin-unrestricted (UMNDO) versions of MNDO. While most of the calculated values are too negative, because of overestimation of the correlation energy in MNDO
A viable strategy is developed for the general variational calculation of excited state wavefunctions which are constrained to remain orthogonal to all the lower lying states of the same symmetry. A key element of the strategy is to employ the penalisedfunctional procedure for enforcing the relevant