III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For BeH+ (beryllium monohydride cation)
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVQZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000322 | -0.000661 | -0.000661 | -0.000725 | -0.003217 | -0.003295 | -0.003360 | -0.014416 | -0.014549 | -0.002284 | -0.000668 | -0.006445 | -0.020080 | -0.001040 | -0.020644 | -0.006445 |
MP3=FULL | -0.003395 | -0.003673 | |||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.003414 | -0.022196 | -0.022810 | |||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVQZ | cc-pV(T+d)Z |