Mod:Hunt Research Group/nto

Natural Transition Orbitals

these allow you to visualise the transitions associated with specific excitations from a TD-DFT calculation

• run TD-DFT calc
• copy the *.chk file to *_nto_stateZ.chk where Z is the excitation you want to visualise
• create new input file with

%chk=*_nto_stateZ.chk

geom=allcheck chkbas guess=(read,only) density=(check,transtion=Z) pop=(NTO,SaveNTO)

• the NTOs appear as the HOMO and LUMO you can visualise them in gaussview

module load gaussian/g09-XX (for whichever version you used to run the calculation)

format the checkpoint file

formchk *_nto_stateZ.chk *_nto_stateZ.fchk

cubegen 0 mo=homo *_nto_stateZ.fchk *_nto_stateZ_homo.cube

cubegen 0 mo=lumo *_nto_stateZ.fchk *_nto_stateZ_lumo.cube