III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For As2 (Arsenic diatomic)
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000796 | -0.007334 | -0.022326 | -0.024437 | -0.072548 | -0.072548 | -0.073783 | -0.771412 | -0.771412 | -0.210632 | -0.019128 | -0.106145 | -0.022387 | -0.115288 |
MP3=FULL | -0.067110 | -0.100453 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.071001 | -0.018031 | -0.097961 | -0.021164 | -0.106366 | |||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |