Abstract
A recently proposed model potential scheme is used to replace the Is core orbitals for carbon in FSGO calculations. Comparisons with all-electron FSGO results indicate good agreement for C2H6, C2H4, C2H2, C3H6 (cyclopropane), and LiCH3.
| Original language | English |
|---|---|
| Pages (from-to) | 4276-4278 |
| Number of pages | 3 |
| Journal | Journal of the American Chemical Society |
| Volume | 99 |
| Issue number | 13 |
| Publication status | Published - 1977 |
ASJC Scopus subject areas
- Chemistry(all)
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Topiol, S., Frost, A. A., Moskowitz, J. W., & Ratner, M. A. (1977). A new, simple ab initio pseudopotential for use in floating spherical gaussian orbital calculations. 2. Some results for hydrocarbons. Journal of the American Chemical Society, 99(13), 4276-4278.