How to freeze the density in QM/MM calculation ?

M. Brehm brehmin... at
Thu Mar 26 11:51:04 UTC 2015


when I was just reading your question, I was thinking about a dirty hack 
which could do what you want:

Set EPS_SCF to something very large (e.g., 1), such that the SCF cycle will 
always converge after the first step. Then, turn on classical mixing, and 
set the ALPHA parameter to 0. This means that a new wave function is 
computed, but only "0%" of it are mixed into the old one, i.e., the initial 
wave function should remain constant.

Maybe this works :-)

Best regards,
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