III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For Ne- (Neon atom anion)
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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001714 | -0.001714 | -0.000851 | -0.001383 | -0.001383 | -0.001800 | -0.019050 | -0.019050 | -0.003217 | -0.001909 | -0.013156 | -0.032896 | -0.002165 | -0.013290 | -0.032657 |
MP3=FULL | -0.001225 | -1.434881 | ||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.001239 | -0.001737 | -0.012841 | -0.033256 | -0.001980 | -0.013009 | -0.033037 | ||||||||
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 |