TURBOMOLE Users Forum
TURBOMOLE Modules => Escf and Egrad => Topic started by: plato on June 19, 2009, 01:44:00 PM
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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