× 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 :)

Error at termination of mrcc 2

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5 years 8 months ago #90 by kallay
Dear Tamás,
Thank you very much for reporting this. You are very efficient. Please edit file scf.f and change the following line in SUBROUTINE FOCK_BUILD
MAXM=IFLTLN*MIN(MAXCOR-(IMEM-IMEM1),20*INTPOS(3,NPOS))
to
MAXM=IFLTLN*MIN(MAXCOR-(IMEM-IMEM1),20*nbasis*(nbasis+1)/2)

Best regards,
Mihaly Kallay

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