III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For NS- (nitrogen sulfide 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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000320 | -0.006738 | -0.014456 | -0.004052 | -0.059201 | -0.013768 | -0.014728 | -0.183240 | -0.138647 | -0.028873 | -0.045143 | -0.008557 | -0.046165 | -0.087274 | -0.009880 | -0.049653 | -0.088265 |
MP3=FULL | 0.037281 | -0.045134 | ||||||||||||||||
MP4=FULL | -0.006339 | -0.013005 | -0.138601 | -0.007816 | -0.045652 | -0.009164 | -0.049217 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.012632 | -0.044760 | -0.007521 | -0.044455 | -0.086402 | -0.008767 | -0.047903 | -0.087329 | |||||||||
CCSD(T)=FULL | -0.012908 | -0.045372 | -0.007748 | -0.045385 | -0.087880 | -0.009042 | -0.048881 | -0.088836 | ||||||||||
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 |