III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For LiH- (lithium hydride 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-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000224 | -0.000305 | -0.000305 | -0.000285 | -0.000604 | -0.000627 | -0.000677 | -0.013088 | -0.013211 | -0.001688 | -0.000337 | -0.012091 | -0.016077 | -0.002618 | -0.013229 | -0.017779 | -0.012091 | -0.029187 | -0.037577 |
MP3=FULL | -0.000608 | -0.013007 | ||||||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.000617 | -0.000349 | -0.014278 | -0.018621 | -0.020535 | -0.014278 | -0.033736 | -0.041907 | |||||||||||
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-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ |