gaussian..docxVIP

AEA(adiabatic electron affinity)=E(A)-E(A-)VEA（vertical electron affinity）=E(A) –E(A- at A geometry)VDE（vertical detachment energy）=E(A+ at A geometry) –E（A）优化关键词# opt b3lyp/gen iop(2/15=1,5/13=1) pseudo=read (分子说明行后空一格)。基组产生网站：/bse/portal在优化的基础上保存chk，再频率计算 # freq=noramscrf=check guess=read geom=allcheckchkbasgenchk test 一个文件指定频率和优化 %chk=a# method freq ** ** --link1— %chk=a %nosave #method geom=check guess=read freq=readfcFrequence at T 0 1 400.0 2.0 混合基组输入 # opt hf/genecpiop（2/15=1,5/13=1）optcycle=100 ***C H 06-31G(D)****Pt 0SDD****Pt 0SDDNBO 计算# b3lyp