opt+freq，输入文件
%nprocshared=4
%rwf=C:\Users\Administrator\Desktop\xuyangrong\3\3optfreqshuru.rwf
%nosave
%chk=C:\Users\Administrator\Desktop\xuyangrong\3\3optfreqshuru.chk
%mem=1500MB
# opt freq b3lyp/6-31g(d) em=gd3bj scrf=(smd,solvent=methanol)

energy 输入文件
%nprocshared=4
%rwf=C:\Users\Administrator\Desktop\3tongce\tongceenergy.rwf
%nosave
%chk=C:\Users\Administrator\Desktop\3tongce\3tongceenergy.chk
%mem=1500MB
# rb3lyp/6-31g(d,p) em=gd3bj scrf=(smd,solvent=methanol)
请问计算的命令是否正确。
构象的能量如何查看？
E(RB3LYP) -1714.66449927   a.u.是什么意思 返回小木虫查看更多