高斯的CBS-QB3计算输出文件中最后几项：标红线位置E(Thermal)是内能的修正，在频率计算部分内能修正的...
CBS-QB3计算共有5步：I.B3LYP/CBSB7 opt II.B3LYP/CBSB7 freq ...你好 我在CBS-QB3计算...
CBS-QB3 CBS-APNO The keywords refer to the modified version of CBS-4 [Ochterski96,Montgomery00], CBS-Q//B3 [Montgomery99,Montgomery00] and CBS-APNO [Ochterski96] methods, respectively. No basis set should be specified with any of these keywords. TheROprefix may be added toCBS-QB3to...
Pickard Frank C,Pokon Emma K,Liptak Matthew D,Shields George C.Comparison of CBS-QB3, CBS-APNO, G2, and G3 thermochemical predictions with experiment for formation of ionic clusters of hydronium and hydroxide ions complexed with water. The Journal of Chemical Physics . 2005...
TheGAUSSIAN 2, GAUSSIAN 3, complete basis set-QB3, and complete basis set-APNO methods have been used to calculateΔHandΔGvalues for ionic clusters of hydronium and hydroxide ions complexed with water. Results for the clustersH3O+(H2O)nandOH(H2O)n,wheren=1–4are reported in this paper,...
我想算下 CBS Extrapolate 完全基组外推方法算能量，单点的输入文件怎么写，谢谢。
我想算下 CBS Extrapolate 完全基组外推方法算能量，单点的输入文件怎么写，谢谢。
CBS-Q和CBS-QB3不同，后者将前者优化和振动分析从HF改成了B3LYP。前者精度逊于后者，并且已经没有使用...
因为以前没计算过没有经验，所以参照网上的步骤一步一步来的，我发现第一步都是用CBS-QB3计算自由能...
我想算下 CBS Extrapolate 完全基组外推方法算能量，单点的输入文件怎么写，谢谢。