× If you have problems during the execution of MRCC, please attach the output with an adequate description of your case as well as the followings:
  • the way mrcc was invoked
  • the way build.mrcc was invoked
  • the output of build.mrcc
  • compiler version (for example: ifort -V, gfortran -v)
  • blas/lapack versions
  • as well as gcc and glibc versions

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NTOs

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1 year 2 months ago #874 by mesterdavid
Replied by mesterdavid on topic NTOs
Sorry for the mistake, the wrong file was uploaded. We will fix it soon.

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1 year 2 months ago #875 by Edums
Replied by Edums on topic NTOs
Dear David,
thanks so much. I am looking forward for the update.
Best wishes,

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1 year 2 months ago #876 by mesterdavid
Replied by mesterdavid on topic NTOs
Dear Edums,
the correct cis and cis.f files have been uploaded:
mrcc.hu/index.php/download-mrcc/category/5-mrcc-patches

Thank you for your patience!

Best regards,
Dávid

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1 year 2 months ago #877 by Edums
Replied by Edums on topic NTOs
Dear David,
thanks a lot. I have tried them and I got the NTOs now. I really appreciate your effort and timely help.

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11 months 4 days ago #956 by Edums
Replied by Edums on topic NTOs
Dear David,
I was using the patch successfully for a while with cal=adc(2), but when I tried cal=tddft (and added a DFT functional), the NTOs are not generated.

I understand from your post #871 that the NTOs should also be available for TD-DFT. If that is the case, is there anything else to do in addition to include molden=on and verbosity=3 to recover NTOs with TD-DFT? I am attaching an input file that generates NTOs with ADC(2), but not with TD-DFT.

I would appreciate if you can check this for me. Thanks a lot!

File Attachment:

File Name: MINP_2020-07-11.txt
File Size:1 KB
Attachments:

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11 months 4 days ago #957 by mesterdavid
Replied by mesterdavid on topic NTOs
Dear Edums,
could you, please, attach the output file?
It is really strange because the calculation crashed for me. This is an early stage implementation for the range-separated excited state calculations. However, if you set the cialg=direct keyword in the MINP file, everything goes smooth and the NTOs are stored in the MOLDEN_DH_NTO.# files. Excited-state calculations with range-separation are only available with integral direct algorithm, this will be fixed in the MINP reader.

By the way, I checked it with other DFT functionals without range-separation, and it seemed to me everything was fine and worked as was detailed in the post mentioned. In this case the NTOs are stored in the MOLDEN_CIS_NTO.# files.

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