III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For BeF- (Beryllium monofluoride anion)
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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000445 | -0.002770 | -0.002770 | -0.002031 | -0.006349 | -0.006349 | -0.006823 | -0.034057 | -0.034057 | -0.009370 | -0.030276 | -0.003168 | -0.020014 | -0.052883 | -0.003894 | -0.025838 | -0.053974 | -0.020014 |
MP3=FULL | -0.006268 | -0.058133 | |||||||||||||||||
MP4=FULL | -0.002590 | -0.006348 | -0.035776 | -0.002941 | -0.020168 | -0.003673 | -0.026686 | ||||||||||||
Coupled Cluster | CCSD=FULL | -0.006185 | -0.032056 | -0.002853 | -0.019882 | -0.055095 | -0.003578 | -0.026449 | -0.056286 | ||||||||||
CCSD(T)=FULL | -0.006306 | -0.032203 | -0.002905 | -0.020145 | -0.055630 | -0.003641 | -0.026710 | -0.056824 | |||||||||||
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 |