#1 Fri Jul 09, 2010 12:45 am
Registered: Jul 2010
I'm trying to evaluate DFT energy based on Hartree-Fock density instead of Kohn-Sham Self-consistent Density.
So simply I did single point calculation with Hartree-Fock, read the check file with a followed calculation with DFT with options
conver=1 is just for passing SCF convergence test without any errors, and maxcycle=1 is obvious since I don't want any iterations done.
It seemed to work, but I realized the Kinetic energy from HF calculation and HF-DFT calculation was different, which would not occur if the Molecular Orbitals are the same for both calculations.
Does the SCF iteration in G03 somehow 'touches' the MOs and densities even in 1 SCF step?
If this is the case, how do I stop it from doing that?