90-100.）中提到用CCSD(T)/aug-cc-pVDZ-DK 这种方法能够计算数百个原子，但是aug-cc-pVDZ-DK这个...
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...
cc-pvdz=correlation consistent polarized valence double zeta Correlation consistent basis sets Some of ...
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