化函数：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...
cc-pVDZ,cc-pVTZ,cc-pVQZ,cc-pV5Z,cc-V6Z：Dunning的相关一致基组[368-372]
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...