III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For MgF2 (Magnesium fluoride)
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 | -0.016342 | -0.007171 | -0.009132 | -0.004696 | -0.010476 | -0.010476 | -0.013055 | -0.164322 | -0.164322 | -0.021021 | -0.106273 | -0.007441 | -0.045909 | -0.094170 | -0.009576 | -0.054542 | -0.099712 |
MP3=FULL | -0.010027 | -0.037751 | ||||||||||||||||
MP4=FULL | -0.006870 | -0.010340 | -0.166002 | -0.007144 | -0.046884 | -0.009355 | -0.056204 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.010105 | -0.108225 | -0.006991 | -0.046042 | -0.096468 | -0.009162 | -0.055388 | -0.102334 | |||||||||
CCSD(T)=FULL | -0.010329 | -0.109396 | -0.007134 | -0.046945 | -0.097847 | -0.009363 | -0.056335 | -0.103701 | ||||||||||
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 |