III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For DF (Hydrofluoric acid-d)
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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000033 | -0.001855 | -0.001855 | -0.001019 | -0.001990 | -0.002061 | -0.002299 | -0.018789 | -0.018861 | -0.004705 | -0.002153 | -0.013188 | -0.031494 | -0.002290 | -0.014179 | -0.031881 |
MP3=FULL | -0.001757 | -0.020505 | |||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.001781 | -0.001943 | -0.012996 | -0.032056 | -0.002078 | -0.014030 | -0.032449 | |||||||||
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 |