这些基组在定义中包含了极化函数。下面的表列出了对于各种原子，基组中包含的价极 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 ...
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-pvdz=correlation consistent polarized valence double zeta Correlation consistent basis sets Some of ...
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 families of basis sets, where PP and...
输入文件是这样的 ! HF EOM-CCSD aug-cc-pVDZ NORMALSCF %mdci nroots 19 end *xyz 0 1 C ...
量子化学中aug-cc-pVDZ基组的具体含义量子化学中aug-cc-pVDZ基组的具体含义cc-pVDZ,cc-pVTZ,cc-pVQZ,...
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...
# aug-cc-pVDZ EMSL Basis Set Exchange Library 3/11/09 4:49 PM # Elements References...
求助用orca计算C4H4N2的核心激发态，使用CVS，EOM-CCSD,基组是aug-cc-pvdz，但是没有EOM-CCSD部分的...