%Chk=DPB_gr.chk # B3LYP/cc-pvtz Freq(ReadFC,FC,ReadFCHT) NoSymm SCRF(Solvent=Cyclohexane) Geom=Checkpoint Guess=Read FC simulation of UV absorption spectrum for trans,trans-1,4-diphenyl-l,3-butadiene 0 1 SpecHwHm=400 SpecRes=20 InpDEner=0.133 Print=Matrix=JK DPB_ex.chkDear Mr. Lu,
I have a trouble calculating Duschinsky matrix in GAUSSIAN. The official GAUSSIAN website states that it is possible to calculate it with
Output=Matrix=JKkeyword (https://gaussian.com/freq/ Examples section), however, when I try to run a calculation with the same keywords as in their website, GAUSSIAN .log file states an error:
ERROR: The following wrong keyword(s) have been found: OUTPUT=MATRIX=JKHowever, I have managed to get vibronic spectrum with a keyword list like this:
%Chk=DPB_gr.chk # B3LYP/cc-pvtz Freq(ReadFC,FC,ReadFCHT) NoSymm SCRF(Solvent=Cyclohexane) Geom=Checkpoint Guess=Read FC simulation of UV absorption spectrum for trans,trans-1,4-diphenyl-l,3-butadiene 0 1 SpecHwHm=400 SpecRes=20 InpDEner=0.133 DPB_ex.chkWhat should I add to my keyword list to get the Duschinsky matrix? I have searched through many pages on the internet, however, I did not find more information regarding this issue. Would be very grateful to get any kind of help regarding this error and thank you in advance for sharing your knowledge.