[molpro-user] Analytical gradients with relativistic correction

Ryan Zaari ryanzaari at gmail.com
Thu Nov 7 07:49:10 GMT 2013

Dear Molpro community,

There is a large discrepancy between the analytical and numerical gradients I obtain for the Sapporo-DKH3-DZP-2012 basis set.
Does Molpro support the use of analytical gradients with relativistic corrections?

Thank you,
Ryan Zaari

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