gaussian 初步 input file 的编写

input file basic form

usually to calculate HOMO and LUMO, we first optimize the structure and then we calculate the energy（单点能），which includes the kinetic and potential energy of the electrons.

To calulate the optimaze structure

%nprocshared=2
%mem=300MW
%chk=C:\Users\Administrator.SKY-20190610LKN\Desktop\11.chk
# opt freq b3lyp/3-21g* em=gd3bj scrf=(smd,solvent=THF)

optimization of benzene, we need to change the method and basic set.

# opt freq b3lyp/