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wham09

Member

Registered: 2025-09-19

Posts: 17

TDDFT calculation for UV-Vis simulation

Dear all,

I am trying to do TDDFT calculations to predict UV-Vis spectra of my compounds. I succeeded for an organic compound, but for an organometallic complex (palladium), the calculation ended with an error.

My input is as below:

%nprocshared=2
%mem=16GB
%chk=xxx.chk
#p   scf=(maxcycle=300)   pop=(nbo,full)   scrf=(smd, solvent=dichloroethane)
M06/gen   TD(NStates=30)   guess=read   nosym   int=ultrafine

filename

charge/spin
coordinates

P C H F B 0
6-311+G**
****
Pd 0
SDD
****

The error message is as below:
Excessive mixing of frozen core and valence orbitals.
Error termination via Lnk1e in xxx/g09/g09/l801.exe

I normally put pseudo=read into my inputs, but here I didn't do it because I read somewhere that this is not compatible with TDDFT. The only difference from the input for the purely organic compound is that I used a mixed basis set. I tried M06/6-311+G**/SDD with no separate basis set block, but that also ended with another error.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,114

Website

Re: TDDFT calculation for UV-Vis simulation

You didn't specify pseudopotential

wham09

Member

Registered: 2025-09-19

Posts: 17

Re: TDDFT calculation for UV-Vis simulation

Problem solved. Thank you!