III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CSe2 (Carbon diselenide)
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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000712 | -0.008974 | -0.022808 | -0.025669 | -0.072739 | -0.075073 | -0.777291 | -0.211235 | -0.155340 | -0.021256 | -0.111660 | -0.025450 | -0.122938 | ||
MP3=FULL | -0.067501 | -0.069773 | -0.131233 | -0.018634 | -0.097354 | |||||||||||
MP4=FULL | -0.008682 | -0.071217 | -0.738809 | -0.020521 | -0.108675 | -0.024714 | -0.119485 | |||||||||
B2PLYP=FULL | -0.000248 | -0.002735 | -0.007032 | -0.007694 | -0.022779 | -0.022779 | -0.023464 | -0.229919 | -0.229919 | -0.065812 | -0.046340 | -0.006610 | -0.033694 | -0.007889 | -0.036962 | |
Quadratic configuration interaction | QCISD(TQ)=FULL | -0.028094 | ||||||||||||||
Coupled Cluster | CCSD=FULL | -0.068288 | -0.137645 | -0.018903 | -0.100819 | -0.022794 | -0.111300 | |||||||||
CCSD(T)=FULL | -0.070126 | -0.141776 | -0.019887 | -0.104444 | -0.023934 | -0.114984 | ||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ |