[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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