III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For AsP (Arsenic monophosphide)
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 | -0.001773 | -0.009697 | -0.024690 | -0.015875 | -0.047208 | -0.047208 | -0.048630 | -0.509893 | -0.509893 | -0.126969 | -0.129987 | -0.016305 | -0.094899 | -0.128617 | -0.018744 | -0.101892 | -0.131120 |
MP4=FULL | -0.009167 | -0.046625 | -0.492192 | -0.015564 | -0.093604 | -0.018023 | -0.100405 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.044329 | -0.115319 | -0.014435 | -0.087540 | -0.118247 | -0.016698 | -0.094189 | -0.120491 | |||||||||
CCSD(T)=FULL | -0.045929 | -0.118680 | -0.015237 | -0.090688 | -0.121876 | -0.017616 | -0.097332 | -0.124123 | ||||||||||
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 |