III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For LiBe (Lithium Beryllium)
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000818 | -0.001228 | -0.001228 | -0.001300 | -0.004007 | -0.004007 | -0.004172 | -0.028036 | -0.028036 | -0.005500 | -0.025898 | -0.001171 | -0.019227 | -0.036263 | -0.001911 | -0.021597 | -0.036936 |
MP3=FULL | -0.004171 | -0.006853 | ||||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.004059 | -0.029467 | -0.001064 | -0.021476 | -0.040511 | -0.001655 | -0.024067 | -0.041238 | |||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |