<![CDATA[Multiwfn forum / Getting Duschinsky matrix from GAUSSIAN calculations]]> - //www.umsyar.com/wfnbbs/viewtopic.php?id=1647 Wed, 16 Apr 2025 19:01:19 +0000 FluxBB <![CDATA[Re: Getting Duschinsky matrix from GAUSSIAN calculations]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=5043#p5043
%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
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Wed, 16 Apr 2025 19:01:19 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=5043#p5043
<![CDATA[Getting Duschinsky matrix from GAUSSIAN calculations]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=5042#p5042 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.

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Wed, 16 Apr 2025 09:10:05 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=5042#p5042