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

Print basis set details?

jamont137
Topic Author
Offline
New Member

4 years 7 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!

Please Log in or Create an account to join the conversation.

nagypeter
Offline
Premium Member
MRCC developer

4 years 7 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

Please Log in or Create an account to join the conversation.

jamont137
Topic Author
Offline
New Member

4 years 7 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.

Please Log in or Create an account to join the conversation.

Time to create page: 0.038 seconds

Print basis set details?

MRCC Login