Can someone suggest the steps to perform NTO (natural transition orbitals) analysis in Gaussian 09 and view it using GaussView 5?
I tried the following code after TDDFT on a molecule:
#Geom=AllCheck Chkbas Guess=(Read,Only) Density=(Check,Transition=1) Pop=SaveNTO
I opened the chk file using GaussView. It shows the normal HOMO and LUMO plots only - I don't see the hole and particle plots.
Is there a special procedure?
Justin: You may want to check this thread where your question was already discussed:
https://www.researchgate.net/post/How_can_I_calculate_the_natural_transition_orbitals_analysis_NTO_and_visualize_it
For obtaining NTOs with Gaussian 09 see Exploring Chemistry with Electronic Structure Methods (3-rd edition), page 341.
Basically, NTOs may be obtained in two steps:
1. TD calculation:
%chk=tddft.chk
# method/basis set td(nstates=xx)
2. NTO calculation
%oldchk=tddft.chk
%chk=state_n // n is your state of interest
# method/basis set geom=allcheck guess=(read,only) density=(check, transition=n) pop=(minimal, nto, savento)
Hope it helps!
I just wrote step by step instructions
https://joaquinbarroso.com/2020/04/06/natural-transition-orbitals-ntos-gaussian/
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