计算S1sp

%oldchk=S.chk
%chk=S1-sp.chk
%mem=48GB
%nproc=24
#p td=(singlets,nstates=10,root=1) b3lyp/6-31G* geom=allcheck guess=read

计算nacme

%oldchk=S1-sp.chk
%mem=48GB
%nproc=24
#p td prop=(fitcharge,field) iop(6/22=-4,6/29=1,6/30=0,6/17=2) M062X/genecp geom=allcheck guess=read

计算紫外吸收/吸收不对称因子

%nprocshared=24
%mem=48GB
%chk=./abs.chk   
#p td=(singlets,nstates=60,root=1) b3lyp/6-31g*

优化单线态/三线态

#p opt freq td(singlets,nstates=6,root=1) b3lyp/6-31G* 
#p opt freq td(triplets,nstates=6,root=1) b3lyp/6-31G*