× 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)
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Basis set is not specified, Patch, Compiling issues

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1 year 2 months ago - 1 year 2 months ago #1169 by wksadmin
Hello,

I am receiving the following error when running molpro 2019.1.0 with mrcc 02 20 2020
Executing minp...

 Reading input from MINP...

 Input file:



 Checking keyword combinations...


 Basis set is not specified!

 Fatal error in exec minp.
 ? Error
 ?  Fatal error in exec minp.
 ? The problem occurs in MRCC
Other threads suggested this was due to needing to patch mrcc, so I downloaded the patches and placed them in the directory with the other executables as directed.

I assumed that since there are .f files present, I'd need to recompile and attempt to run again, but I'm unable to compile the .f files. I have tried with several versions of gfortran (gcc 11, 7, 8, and 9) and continue to receive similar errors:

Error: UNIT tag at (1) must be of type INTEGER
cis.f:2828:12:

Error: ‘a3’ argument of ‘max’ intrinsic at (1) must be REAL(4)
cis.f:685:62:

Adding the flag '-Wargument-mismatch' has produced similar results.

Has anyone run into something similar?

wks
 
Last edit: 1 year 2 months ago by wksadmin.

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1 year 2 months ago #1170 by nagypeter
Dear wks,

please, compile MRCC with Intel FORTRAN compilers, preferably ifort 19.0.3 or later versions.

Alternatively, precompiled binaries are also available with the patches in the Download MRCC/MRCC patches area, maybe you could also try those.

Best wishes,
Peter

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1 year 2 months ago #1171 by wksadmin
Hi Peter,

Thanks for your response. I initially tried the precompiled binaries and still got the Basis set is not specified error, which is why I was the trying the compiling route.

Is this behavior you've seen before?

wks

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1 year 1 month ago #1174 by wksadmin
Hello,

I'm still getting the same error after attempting to compile with ifort. Might be useless to continue down the compilation path since the pre-compiled binaries should work.

Is there a step I may be missing with the pre-compiled binaries? I copied them over to the directory with the executables, made sure my path was still correct, and attempted to run the program again. Each time, i get the basis set is not specified error.

wks

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1 year 1 month ago #1175 by mhvg1994
Hi there,

I'm also getting this error. I downloaded the precompiled binaries, have placed them in a directory, added the directory to the path, I even added the BASIS directory to the path, but I keep getting the same error. It sounds as if the program is not looking in the BASIS directory. Might this be the issue?

I have also tried to compile from source to get around this issue, but can't seem to get the intel compiler to work (it doesn't recognise the ifort command), so hopefully the solution doesn't involve compiling something from the source...

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1 year 1 month ago - 1 year 1 month ago #1176 by wksadmin
Still unsure what the solution is, but for your ifort issue, it might just be called something else. Go to the intel fortran compiler install folder and look for the actual name of the compiler. Mine was ifx.
Last edit: 1 year 1 month ago by wksadmin. Reason: specified 'install folder'

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