[molpro-user] densities not identical

Glen Jenness grj3+ at pitt.edu
Wed Nov 19 22:23:19 GMT 2008


Dear Users,
In doing some DF-DFT calculations I encounter the following error:

 ? Error
 ? densities not identical
 ? The problem occurs in dft_orbitals

This happens on a large system with a moderate sized basis set (I can send
the input/outputs for those that need them).

Can anyone shed any light on this?

Thanks!
Glen Jenness




More information about the Molpro-user mailing list