Hello,everyone
I use qchem to generate a .fchk file.For now I wanna know the point group directly,and know the irreduable representation of HOMO or LUMO orbitals,like Ag or Bu something like that.
I use the "symmetize structure",but couldn't see any clue here.
Please, could any one tell me what to do?
Hello,everyone I use qchem to generate a .fchk file.For now I wanna know the point group directly,and know the irreduable representation of HOMO or LUMO orbitals,like Ag or Bu something like that. I use the "symmetize structure",but couldn't see any clue here. Please, could any one tell me what to do?