III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For BeCl+ (beryllium monochloride 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000520 | -0.005151 | -0.012657 | -0.003553 | -0.014131 | -0.014131 | -0.014777 | -0.064128 | -0.064128 | -0.024223 | -0.007176 | -0.042975 | -0.114058 | ||
MP3=FULL | -0.013361 | -0.015169 | ||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.006507 | -0.042450 | -0.007891 | -0.049015 | |||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z |