III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For Ca+ (Calcium atom cation)
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | ||
---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.004144 | -0.001124 | -0.003819 | -0.000070 | -0.000116 | -0.000116 | -0.000127 | -0.107854 | -0.107854 | -0.000899 |
MP3=FULL | -0.000098 | -0.000580 | |||||||||
Coupled Cluster | CCSD(T)=FULL | -0.000106 | |||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) |