TPA with CC3 warnings

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Addiw7
Posts: 78
Joined: 05 Apr 2016, 17:47
First name(s): Dawid
Last name(s): Grabarek
Affiliation: Wroclaw University of Technology
Country: Poland

TPA with CC3 warnings

Post by Addiw7 » 16 Jun 2016, 16:28

Dear Dalton Experts,

I am trying to perform TPA cross-section calculations with CC3/cc-pVDZ method for formaldehyde. These are just preliminary calculations to check whether my input files
are fine. I am trying to recover some results that I found in literature (J. Chem. Phys., 2006, 124, 054322). However I get warnings that I do not know how to overcome:

Code: Select all

 Warning - Large difference between left and right excitation energies
and bunch of errors like this:

Code: Select all

@ WARNING: ETA1 VECTOR FOR XDIPLEN ( F, 7.46469D-02) IS NOT AVAILABLE.
Althought the excitation energies seem to be reasonable and differ from literature data by merely 0.004 eV, the TPA cross-section do not make any sense as the
transition moment elements are larger than the number that can be printed out so I get '*********************' instead of a number.

Is there anything wrong with my input? I attach my output file.

Best regards,
Dawid Grabarek
Attachments
CC3-TPA-formal.out
(89.83 KiB) Downloaded 244 times

kennethruud
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Last name(s): Ruud
Affiliation: UiT The Arctic University of Norway
Country: Norway

Re: TPA with CC3 warnings

Post by kennethruud » 05 Jul 2016, 11:00

Dear Dawid,

I am afraid I am not a CC expert and do not directly see anything wrong with your input file. I do wonder why you choose without using point-group symmetry and wonder whether it might be worthwhile to try to rerun the calculation with point-group symmetry (it will also be a much faster calculation) and see if this would work.

If not, I would recommend you to contact either Filip Pawlowski or Christof Hättig directly and see if they could help you.


Best regards,

Kenneth

janus
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First name(s): Janus
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Affiliation: Institut für Physikalische Chemie, Johannes Gutenberg-Universität Mainz
Country: Germany

Re: TPA with CC3 warnings

Post by janus » 06 Jul 2016, 22:27

FYI, I've e-mailed Filip.

xiongyan21
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Affiliation: CENTRAL CHINA NORMAL UNIVERSITY
Country: China

Re: TPA with CC3 warnings

Post by xiongyan21 » 09 Jul 2016, 02:24

I can confirm it also happens when Dalton2016.1 is used.

xiongyan21
Posts: 202
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Affiliation: CENTRAL CHINA NORMAL UNIVERSITY
Country: China

Re: TPA with CC3 warnings

Post by xiongyan21 » 09 Jul 2016, 02:29

I can confirm it also happens when Dalton2016.1 is used with the input provided here.

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