× 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 :)

dirac interface-- Fatal error in mrcc.

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7 years 4 months ago #201 by kallay
You need the X-DIP, Y-DIP, and Z-DIP labels in the MDPROP file for the corresponding dipole integrals. That is, e.g., for the x component you need the following in the .inp file:

'X-DIP'
DIAGONAL
XDIPLEN

Best regards,
Mihaly Kallay

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7 years 4 months ago #202 by yanmeiyu
Now the calculation is runing, thank you very much!

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