aug-cc-pvdz for O and H, aug-cc-pvdz-pp for pb 2 1 分子说明 空格 O 0 O S 11720....
我的文章中出现The aug-cc-PVTZ-pp basis sets are used for Au and Ag，审稿人提问为The effective...
aug-cc-pVDZ、6 311+G(2df,2pd)、aug-cc-pVTZ 會有較好的結果。 Pure DFT 部份隨著計算方法的不同,會系統性的高估鈍氣分子 在線性解離路徑上的穩定性,此系統性的偏差與選用的基底函數之間 並不敏感,主要還是決定於所使用的Pure DFT 方法,由各分子的彎 ...
aug-cc-pVDZ. Wiberg Kenneth B. Journal of computational chemistry . 2004Wiberg, K.B. Basis Set Effects on Calculated Geometries: 6-311++G** vs. aug-cc-pVDZ. J. Comput. Chem. 2004, 25, 1342-1346.Wiberg, KB (2004) J Comput Chem 25: pp. 1342...
The electrochemical properties were obtained by applying the polarizable continuum model (PCM) at the MP2/Aug-cc-pVDZ level of theory by using the thermochemical cycle (TCC). It is found that [PhMTZ] cation is less stable than the anions against the reduction and BF4 and PF6 anions are ...
问题解决了，呵呵，非常感谢！
为计算精度起见，我需要用ccsd/aug-cc-pvdz基组来计算某些分子的单点能，但是在Gaussian view中生成gjf...
在文献中看到mp2/aug-cc-pvtz(-f)方法计算能量和电荷，mp2/aug-cc-pvtz 可以输入，关键是后面的(-...
在文献中看到mp2/aug-cc-pvtz(-f)方法计算能量和电荷，mp2/aug-cc-pvtz 可以输入，关键是后面的(-...