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Date: Thu, 01 Jun 2006 09:58:10 -0700
From: "Wander, Matthew C" <matthew.wander@pnl.gov>
Subject: [NWCHEM] SCF error in coordinate choice (Cartesian vs. Z-mat)
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Hi
 
I have noticed what I suspect to be a bug in the code for NWchem's dft module. When I converge a wavefuction using a geometry that is specified in cartesian coordinates and then read that in as a guess for the same geometry in internal coordinates two things happen:
1) It reads the guess in slightly differently. i.e. mulliken populations and mulliken spins will be slightly different.
2) It does not belive the solution is a converged wavefunction. In fact it can be very far from convergence. And it will converge to a different solution.
 
Note I use exactly the same convergence criteria and convergence controls the only difference is the specification of the geometry.
 
Help please
matthew