外推CBS(complete basis set)求助

sylvester · 发表于 Post on 2024-5-3 20:02:33

我现在有一个体系，硫跟H2S的体系，之前利用低精度的优化计算频率，然后用CCSD（T）/aug-cc-pVQZ计算单点得到了能量，计算出了吉布斯自由能。现在审稿人的意见是： Additional calculations were performed with the CCSD(T)/aug-cc-pVQZ approach. The authors may want to perform single-point calculations with the aug-cc-pVTZ and perform an extrapolation to the complete basis set (CBS) limit.现在我不知道应该怎么做这个外推，求助各位大佬。

wzkchem5 · 发表于 Post on 2024-5-3 20:09:40

按http://sobereva.com/172的方法做

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[Gaussian/gview] 外推CBS(complete basis set)求助