III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For Al2+ (aluminum diatomic cation)
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.013359 | -0.009055 | -0.020330 | -0.006688 | -0.018098 | -0.018098 | -0.020791 | -0.250864 | -0.250864 | -0.029199 | -0.008989 | -0.126404 |
MP3=FULL | -0.018009 | -0.022907 | |||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.018090 | |||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ |