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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.
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Problem solved. Thank you!
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