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 :)


7 years 6 months ago #322 by pdem
Replied by pdem on topic Relaxed CCDENSITIES
Is it in a such way obtained two-electron DM relaxed one? Because I do not reproduced proper electron-electron energy with it. The MRCC produced g2aa matrix leads to different Vee energy. Is it possible to obtain 'more' relaxed 2PDM? :)

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