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 :)

User-defined basis set

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7 years 6 months ago - 7 years 6 months ago #370 by cwang
User-defined basis set was created by cwang
Hi everyone,

I have a basic question in using MRCC: how to import a user-defined basis set? I am particular interested in the pc-0 basis set by Prof. Jensen.

Thank you
Last edit: 7 years 6 months ago by cwang.

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  • kallay
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  • Mihaly Kallay
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7 years 6 months ago #371 by kallay
Replied by kallay on topic User-defined basis set
Please see notes 2 to 4 for keyword "basis" in the manual.

Best regards,
Mihaly Kallay
The following user(s) said Thank You: cwang

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7 years 6 months ago #372 by cwang
Replied by cwang on topic User-defined basis set
Dear Professor Kallay,

Thank you!! It works!!

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