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 :)

Initial Guess

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7 years 9 months ago #268 by ccqc
Initial Guess was created by ccqc
In CFour/Aces, providing an initial density (using den.dat from a previous computation) skips the core hamiltonian guess. Is there a way to specify the starting density in MRCC?

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  • kallay
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  • Mihaly Kallay
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7 years 9 months ago #269 by kallay
Replied by kallay on topic Initial Guess
To restart the SCF from the densities computed in a previous calculation you should set scfiguess=restart. You need the SCFDENSITIES file for the restart.

Best regards,
Mihaly Kallay
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