III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For NeH+ (neon hydrogen 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVQZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000010 | -0.001882 | -0.001882 | -0.000930 | -0.001531 | -0.001547 | -0.001885 | -0.018966 | -0.018989 | -0.003438 | -0.002083 | -0.013558 | -0.032882 | -0.002265 | -0.033258 | -0.013558 |
MP3=FULL | -0.001339 | -0.004565 | |||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.001370 | -0.033269 | -0.033653 | |||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVQZ | cc-pV(T+d)Z |