III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For GaN (Gallium mononitride)
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 | -0.002232 | -0.005058 | -0.011146 | -0.016456 | -0.030631 | -0.030631 | -0.031941 | -0.431312 | -0.431312 | -0.092592 | -0.158873 | -0.009630 | -0.059879 | -0.105449 | -0.011373 | -0.063516 | -0.109338 |
MP4=FULL | -0.004918 | -0.032944 | -0.420871 | -0.009608 | -0.060902 | -0.011395 | -0.064471 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.031502 | -0.137958 | -0.008762 | -0.053823 | -0.094703 | -0.010365 | -0.057060 | -0.097924 | |||||||||
CCSD(T)=FULL | -0.032920 | -0.140382 | -0.009312 | -0.056177 | -0.097601 | -0.011008 | -0.059473 | -0.100868 | ||||||||||
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 |