原子cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z cc-pV6Z H 2s,1p 3s,2p,1d 4s,3p,2d,1f 5s,4p,3d,2f,1g 6s,5p,4d,3f,2g,1h He 2s,1p 3s,2p,1d 4s,3p,2d,1f 5s,4p,3d,2f,1g 不可用 B-Ne 3s,2p,1d 4s,3p,2d,1f 5s,4p,3d,2f,1g 6s,5p,4d,3f,2g,1h 7s,6p,5d,4f,3g...
cc-pvdz=correlation consistent polarized valence double zeta Correlation consistent basis sets Some of ...
另一方面，cc-pVnZ系列是给后HF电子相关计算用的，并不非常适合DFT。而对于后HF计算，cc-pVDZ这基组...
cc-pV5Z - Quintuple-zeta, etc. aug-cc-pVDZ, etc. - Augmented versions of the preceding basis sets with added diffuse functions For third-row atoms, additional functions are necessary; these are the cc-pV(N+d)Z basis sets. Even larger atoms require the cc-pVNZ-PP and cc-pVNZ-DK ...
所以可以看到对于C、O，两个基组都差不多弥散，只有对于H是aug-cc-pVDZ更弥散一点。所以如果你的氢...
cc-pVDZ,cc-pVTZ,cc-pVQZ,cc-pV5Z,cc-V6Z：Dunning的相关一致基组[368-372]
# aug-cc-pVDZ EMSL Basis Set Exchange Library 3/11/09 4:49 PM # Elements References...
# aug-cc-pVDZ EMSL Basis Set Exchange Library 3/11/09 4:49 PM # Elements References...