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

This information really helps us during troubleshooting :)

Basis set specification error

  • prasenjitseal
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4 years 2 months ago #831 by prasenjitseal
Basis set specification error was created by prasenjitseal

File Attachment:

File Name: test_2020-03-19.txt
File Size:28 KB


Hi,

I am a new user to MRCC and came out with a Basis set specification error.

I installed the MRCC following the manual (section 7.1 Installation of pre-compiled binaries) by untarring the latest binaries and adding the path of the executables.

However, when I tried to run MRCC job with MOLPRO, it came out with the error

Basis set is not specified!

It would be of great help if anyone could clarify me the mistake that has been made here.

Looking forward for your kind cooperation.

Thanks and best regards,
Prasenjit

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  • kallay
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4 years 2 months ago #832 by kallay
Replied by kallay on topic Basis set specification error
Dear Prasenjit,
Please also install the patches:
www.mrcc.hu/index.php/download-mrcc/category/5-mrcc-patches

Best regards,
Mihaly Kallay

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  • prasenjitseal
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4 years 2 months ago #833 by prasenjitseal
Replied by prasenjitseal on topic Basis set specification error
Hi Mihaly,

Of the 6 patches, I am able to download only the two fortran files but not the other 4 executable ones.

BR,
Prasenjit

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4 years 2 months ago #834 by kallay
Replied by kallay on topic Basis set specification error
Please try it now.

Best regards,
Mihaly Kallay

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4 years 2 months ago #835 by prasenjitseal
Replied by prasenjitseal on topic Basis set specification error
Hi,

Well, I am quite sure that I am doing something very WRONG because after putting all the patches in the same directory as that of the other executables, I tried to test one CCSDTQ example MRCC run, which fails as usual with the basis set error. The manual says nothing about any installation procedure for the pre-compiled executables. In this regard, if you can guide me in installing the patches, that would be of real help.

Thanks and BR,
Prasenjit

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4 years 2 months ago #836 by kallay
Replied by kallay on topic Basis set specification error
Dear Prasenjit,
You should just overwrite the original executables with the patches, i.e., copy the patches to the directory where the executables can be found. Please also be sure that your PATH environmental variable points to the correct directory. If you still have problems, please post the entire output.

Best regards,
Mihaly Kallay

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