III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For KH (Potassium hydride)
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.013221 | -0.000841 | -0.002061 | -0.000009 | -0.000079 | -0.000079 | -0.000083 | -0.106973 | -0.107025 | -0.000978 | -0.129125 | -0.031664 |
MP3=FULL | -0.000070 | -0.000269 | -0.124965 | -0.034278 | |||||||||
MP4=FULL | -0.000926 | -0.000076 | -0.104689 | -0.125992 | |||||||||
B2PLYP=FULL | -0.004346 | -0.000289 | -0.000722 | -0.000003 | -0.000024 | -0.000024 | -0.000025 | -0.030325 | -0.030340 | -0.000292 | -0.036748 | -0.010009 | |
Quadratic configuration interaction | QCISD(TQ)=FULL | -0.000076 | -0.000080 | -0.125686 | |||||||||
Coupled Cluster | CCSD=FULL | -0.000073 | -0.000941 | -0.124767 | -0.035177 | ||||||||
CCSD(T)=FULL | -0.000076 | -0.125845 | -0.035661 | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP |