III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For Li2- (lithium diatomic anion)
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-pVQZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000703 | -0.000666 | -0.000666 | -0.000665 | -0.001287 | -0.001287 | -0.001398 | -0.026032 | -0.026032 | -0.003627 | -0.000596 | -0.023110 | -0.031032 | -0.032192 | -0.023110 |
MP3=FULL | -0.001299 | -0.008480 | ||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.001299 | -0.036300 | -0.037597 | ||||||||||||
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-pVQZ | cc-pV(T+d)Z |