Multiwfn forum

aerospace

Member

Registered: 2021-08-17

Posts: 4

ESP caluclations from transition density

Hello,

I have done QM calculations on GAUSSIAN with this input:

%chk=CLA_401_rotated.chk
# td=(singlets,nstates=5,root=1) cam-b3lyp/6-31g(d) density=transition=1
geom=(modredundant,connectivity) iop(9/40=4) out=wfn

and I want to draw an ESP from transition density. I have managed to draw it using Multiwfn and VMD (using 4.A.13 tutorial in the manual), but I am not sure if it's one of the excited state or the ground state. Is it possible to visualize transition density ESP from these parameters, or only the ground state ESP is achievable? If it is not possible with these parameters, what type of GAUSSIAN input would be needed to get the transition density ESP?

Thank you very much in advance!

Last edited by aerospace (Yesterday 09:29:03)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,852

Website

Re: ESP caluclations from transition density

Hello,

You should set "iuserfunc" in settings.ini to 14 (namely ESP contributed by electron part, without nuclear charge contribution), then boot up Multiwfn and load the .wfn file produced by the way you mentioned. Then plot ESP via usual step, but choosing "100 User-defined function" instead of "12 Total electrostatic potential (ESP)", the function to be calculated will be the ESP corresponding to transition density.