III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For Mg2 (Magnesium diatomic)
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.035613 | -0.007916 | -0.014089 | -0.169586 | -0.013197 | -0.165450 | 0.136735 | -0.257305 | -0.257305 | -0.163132 | -0.147576 | -0.007238 | -0.038062 | -0.061049 | -0.007931 | -0.041116 | -0.061742 |
MP3=FULL | -0.013126 | -0.014335 | -0.147911 | -0.007132 | -0.038260 | |||||||||||||
MP4=FULL | -0.007789 | -0.160347 | -0.259453 | -0.007331 | -0.040130 | -0.008045 | -0.043461 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.168269 | -0.149301 | -0.006818 | -0.037419 | -0.061530 | -0.007463 | -0.040584 | -0.062204 | |||||||||
CCSD(T)=FULL | -0.013287 | -0.151614 | -0.007191 | -0.064117 | -0.007892 | -0.042879 | -0.064844 | |||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |