III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For MgO (magnesium oxide)
3-21G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.005579 | -0.008905 | -0.008905 | -0.010199 | -0.146520 | -0.146520 | -0.005569 | -0.031561 | -0.061664 | -0.007084 | -0.036592 | -0.031561 | -0.208190 | -0.351416 |
MP3=FULL | -0.008446 | -0.019552 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.008798 | -0.032416 | -0.032416 | -0.213030 | -0.359638 | |||||||||
3-21G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ |