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  • the way mrcc was invoked
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  • the output of build.mrcc
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Properties

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4 months 3 weeks ago #671 by chburger
Properties was created by chburger
I have a question regarding the calculation of propertes, in particular EFGs. I am not quite sure how to do this, since after a single point caiculation execution of the "prop" program crashes after the calculation of the Mayer bond orders. It finishes correctly after I did a numerical frequency run first though.

Many thanks in advance.

Best regards

Peter

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4 months 2 weeks ago #672 by kallay
Replied by kallay on topic Properties
Dear Peter,
To calculate first-order properties set dens=1 in the input file. Unfortunately EFGs are currently not available. You can calculate the electric field if you set dens=2.

Best regards,
Mihaly Kallay

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