× 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 :)

ECPs @LCCSD(T)

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5 years 8 months ago #36 by chburger
ECPs @LCCSD(T) was created by chburger
ECPs can be used together with Molpro, but as it seems only for normal CC methods.
Is it possible to do this for local CC methods, e.g. LCCSD(T)?

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5 years 8 months ago #37 by kallay
Replied by kallay on topic ECPs @LCCSD(T)
ECPs are currently not implemented in mrcc. Since the local CC methods are not available together with molpro, ECPs cannot be used in local CC calculations.

Best regards,
Mihaly Kallay

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5 years 8 months ago #38 by chburger
Replied by chburger on topic ECPs @LCCSD(T)
Thanks alot! I reckon the same goes for DKH?

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5 years 8 months ago #39 by kallay
Replied by kallay on topic ECPs @LCCSD(T)
Yes, exactly the same.

Best regards,
Mihaly Kallay

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