Convergence issue of a guest@host complex

[Monu Joy]

Hi there

I am trying to optimize a guest@host complex having 736 atoms where the host is a Metal-Organic Framework (HKUST-1) and the guest is a small molecule. Since the pristine MOF was already optimized, I froze the MOF coordinates and trying to optimize the guest at MOF pore. My inner MAX_SCF is 2000 but it's leaving after this 2000 iterations so I am not sure whether I am on the right track and I am not that experienced as well. If someone can provide some advice, it would be highly appreciated...

Files attached...

Fingers crossed and thanks in advance! 

-Monu

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Monu Joy

Graduate Student & Teaching Assistant

Functional Materials Design & X-ray Diffraction Lab (Office: CAMP 328)

Department of Chemistry & Biomolecular Science, Box 5814
Clarkson University, Potsdam, NY 13699, USA

E-mail: jo...@clarkson.edu | Mob: +1 (315) 323-4313

Web Page

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[Lucas Lodeiro]

Hi,

I do not know why this problem occurs, but it is not common (at least for me) to use so many scf steps... I expect to converge the wavefunction in 200 - 500 steps. Maybe if you change the CG for DIIS optimizer in the OT section it will be better. 

Another thing is the initial configuration, you have some hydrogens of guest molecule so near to the MOF (some hydrogen or benzene rings). This situation could complicate the wfc optimization.

regards

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[Monu Joy]

Thanks, Lucas, for the input... 

-Monu

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