I am running TD-DFT analysis of small organometallic complexes using Gaussian. I have found that the experimentally obtained spectrum changes upon cooling, but this is not reflected in the TD-DFT analysis. I know that Gaussian doesn't allow for temperature changes in a TD-DFT analysis, but what temperature is TD-DFT experiment performed at? My input is as follows.

%chk =2a_4_TDDFT.chk

%Mem=3GB

%NProcShared=6

#B3LYP/Gen Pseudo = Read TD(NStates = 40)

atomic coordinates

C H N O Cl 0

6-31G(d)

****

Ni 0

LANL2DZ

****

Ni 0

LANL2DZ

Thank you and I hope you have a wonderful day!

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