Author Topic: electrostatic properties of excited states  (Read 5018 times)

plato

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electrostatic properties of excited states
« on: June 19, 2009, 01:44:00 PM »
 Dear colleagues!
 I have values of dipole moments from gamess TDDFT calculation, and i need to compare this values with the same calculation in TMole, but gamess calculates electrostatic properties from unrelaxed density, and egrad calculates them from relaxed density so:
 Is it possible to calculate unrelaxed density electrostatic properties of excited states with escf or egrad? Egrad gives only relaxed values.
 Thanks, in advance.
 Plato