[molpro-user] DFT question
lillestolen
timothy.lillestolen at nottingham.ac.uk
Tue May 1 11:51:55 BST 2007
Dear Molpro-Users,
Is it possible to get the number of electrons obtained by integrating
the density over the grid used for a DFT calculation? I would be
interested in either seeing it at every iteration, or just the final
number at the end of the calculation. Thanks in advance for any assistance,
regards,
TIm Lillestolen
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