III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For NaBe (Sodium Beryllium)
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 | -0.041642 | -0.001984 | -0.002585 | -0.002553 | -0.005800 | -0.005800 | -0.006019 | -0.146925 | -0.146925 | -0.012939 | -0.088371 | -0.002138 | -0.019295 | -0.034289 | -0.002638 | -0.020694 | -0.037002 |
MP3=FULL | -0.005962 | -0.008126 | ||||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.005916 | -0.092573 | -0.002048 | -0.020448 | -0.037329 | -0.002492 | -0.022011 | -0.040122 | |||||||||
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 |