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the way mrcc was invoked
the way build.mrcc was invoked
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blas/lapack versions
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Print basis set details?

jamont137
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5 years 6 months ago #892 by jamont137

Print basis set details? was created by jamont137

Is there a way to request that the basis set exponents and contraction coefficients be printed in the output file? Thanks!

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nagypeter
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5 years 6 months ago #893 by nagypeter

Replied by nagypeter on topic Print basis set details?

Hello!

You can find the employed exponents and contraction coefficients of the built-in basis sets for each element in the BASIS folder of the MRCC package.

The keyword
verbosity=3
will print out additional details about the AO basis, but this currently does not print the exponents and contraction coefficients.

If this does not help you, let us know in more detail what do you need.
Best wishes,
Peter

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jamont137
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5 years 6 months ago #894 by jamont137

Replied by jamont137 on topic Print basis set details?

Thanks for your reply!

In other programs I usually turn this on (for example: gprint,basis in Molpro) so that I know for sure what basis was used when looking back at old outputs, sometimes years later, as basis sets are sometimes updated or corrected. It's not a big problem for me.

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