Multiple projections of unrestricted Hartree-Fock solutions in acetylene
✍ Scribed by Dancz, John
- Book ID
- 120361713
- Publisher
- American Institute of Physics
- Year
- 1974
- Tongue
- English
- Weight
- 399 KB
- Volume
- 61
- Category
- Article
- ISSN
- 0021-9606
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📜 SIMILAR VOLUMES
A case of appearance of multiple unrestricted Hartree-Fock (UHF) solutions in the SNH' (2A') radical is reported. This kind of solution does not arise from different electron configurations or symmetry breaking efiects and seem to be exclusive of the UHF method. Three solutions are found and studied
## Abstract This paper is concerned with a new application of projected‐unrestricted Hartree–Fock theory, namely, the calculation of electronic spectra for symmetric molecules. The excited electronic state is represented by a single determinant whose unrestricted nature allows for orbital rearrange
## Abstract Unrestricted Hartree–Fock (UHF) SCF–MO calculations on the doublet reaction surface for the addition of methylidyne (CH) to ethylene (C~2~H~4~) using the standard extrapolation techniques of the GAUSSIAN 70 program show erratic behavior. On the other hand, the potential energy surface c