III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For LiC (Lithium Carbide)
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 | -0.000448 | -0.001662 | -0.001662 | -0.001373 | -0.004842 | -0.004842 | -0.005109 | -0.030990 | -0.030990 | -0.007969 | -0.029168 | -0.002104 | -0.022989 | -0.042137 | -0.005571 | -0.025170 | -0.043772 |
MP4=FULL | -0.001672 | -0.004820 | -0.034043 | -0.001978 | -0.025356 | -0.005792 | -0.027709 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.004748 | -0.031989 | -0.001938 | -0.025200 | -0.045692 | -0.005764 | -0.027546 | -0.047527 | |||||||||
CCSD(T)=FULL | -0.004792 | -0.032100 | -0.001960 | -0.025381 | -0.046022 | -0.005769 | -0.027732 | -0.047851 | ||||||||||
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 |