III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For BeCl2 (Beryllium chloride)
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 | -0.000671 | -0.009846 | -0.024871 | -0.006601 | -0.024959 | -0.024959 | -0.026316 | -0.114129 | -0.114129 | -0.047199 | -0.067666 | -0.014040 | -0.079781 | -0.149256 | -0.016670 | -0.086925 | -0.152162 |
MP3=FULL | -0.023245 | -0.028453 | ||||||||||||||||
MP4=FULL | -0.009233 | -0.023712 | -0.115511 | -0.012715 | -0.078523 | -0.015347 | -0.086322 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.023148 | -0.067019 | -0.012247 | -0.076763 | -0.014772 | -0.084464 | |||||||||||
CCSD(T)=FULL | -0.023664 | -0.067950 | -0.012664 | -0.078320 | -0.015257 | -0.086092 | ||||||||||||
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 |