Multiwfn forum

aerospace

Member

Registered: 2021-08-17

Posts: 6

Getting Duschinsky matrix from GAUSSIAN calculations

Dear 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=JK

keyword (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=JK

However, 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.chk

What 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.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,965

Website

Re: Getting Duschinsky matrix from GAUSSIAN calculations

%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.chk