Hi Ananya,
It really depends on which software you used to generate the constrained
DFT wavefunction. Can you provide the software and/or input files from the
cDFT run? Regardless, you would want to reconverge the wavefunction in
Gaussian, or use the Gaussian fragment guess option to reconstruct
antiferromagnetic coupling, which generally works well. Further, your cDFT
guess may not stay restrained to the desired electronic state if you are
switching softwares that can't provide that.
Best,
Pujan Ajmera
On Mon, Oct 13, 2025 at 11:35 PM Ananya Nayak via AMBER <amber.ambermd.org>
wrote:
> Dear Users,
> We are trying to do a qmmm calculation for a metalloprotein. The
> metalloprotein has some anti ferromagnetic coupling. And we wanted to use a
> guess for the wave function obtained from previous cDFT calculations and do
> the calculations there after. I'm not able to find a way to do that.
> Please let me know if it's possible and how to do that. Any insight is
> helpful.
>
> Thank you
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>
--
*4th year, Alexandrova Lab*
*UCLA Chemistry PhD Program, Theoretical and Computational Chemistry*
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Received on Tue Oct 14 2025 - 00:00:02 PDT
