Accurate ab initio-based analytical potential energy function for S2 (ã1Δg) via extrapolation to the complete basis set limit
Accurate ab initio-based analytical potential energy function for S2 (ã1Δg) via extrapolation to the complete basis set limit |
| Fig. 2. The extrapolated CBSUSTEQ, 5 PECs for S 2 #cod#x000E3; 1 #cod#x00394; g . The circles indicate the ab initio energies, while the line is from the fitted APEF. The differences between them are charted in the bottom panel. |
| |