III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For BeH2 (beryllium dihydride)
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 | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000348 | -0.000772 | -0.000772 | -0.000818 | -0.003511 | -0.003659 | -0.003729 | -0.014916 | -0.015165 | -0.002968 | -0.013302 | -0.000973 | -0.008141 | -0.022205 | -0.001531 | -0.014791 | -0.023128 | -0.031574 | -0.041124 | |
MP3=FULL | -0.003695 | -0.004857 | |||||||||||||||||||
MP4=FULL | -0.000788 | -0.003781 | -0.016812 | -0.000964 | -0.008663 | -0.001546 | -0.016311 | ||||||||||||||
Coupled Cluster | CCSD=FULL | -0.003681 | -0.014942 | -0.000936 | -0.008543 | -0.024283 | -0.001505 | -0.016178 | -0.025293 | ||||||||||||
CCSD(T)=FULL | -0.003721 | -0.014993 | -0.000957 | -0.008651 | -0.024487 | -0.001535 | -0.016305 | -0.025501 | -0.008651 | -0.034969 | -0.044466 | ||||||||||
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 | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ |