SMD等溶剂模型的参数是针对气相结构来拟合的，但是拟合时用到的benchmark分子都是气相结构和溶剂中的结构...
%pal nprocs 30 end %cpcm smd true SMDsolvent "methanol"end %mdci nroots 3 DoTriplet false...
cymene)]2 in polar protic media, DFT geometry optimizations (with M06 and ωB97X-D3 functionals and the cc-pVDZ-PP[Ru] basis set) followed by DLPNO-CCSD(T)/CBS energy evaluations were performed using benzaldimine as a model substrate and methanol as the solvent (with CPCM or SMD ...