III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CaH2 (Calcium Hydride)
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.003911 | -0.001059 | -0.003315 | -0.000069 | -0.000114 | -0.000116 | -0.000127 | -0.107843 | -0.107987 | -0.000899 | |
MP3=FULL | -0.000097 | -0.000710 | ||||||||||
Coupled Cluster | CCSD(T)=FULL | 6.784200 | -0.179112 | |||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVTZ |