III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For Al2 (Aluminum diatomic)
3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pCVDZ | cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.109070 | -0.021255 | -0.006877 | -0.019032 | -0.019032 | -0.021562 | -0.251207 | -0.250807 | -0.009931 | -0.128766 | -0.064854 | -0.008047 | -0.133715 | -0.400862 | -0.626541 |
MP3=FULL | -0.016472 | -0.022381 | ||||||||||||||
B2PLYP=FULL | -0.020845 | |||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.020692 | -0.009108 | -0.130610 | -0.010014 | -0.134897 | -0.404579 | -0.635356 | ||||||||
3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pCVDZ | cc-pCVTZ |