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!