additional ghost basis for STM calc
MattWa... at gmail.com
Tue Apr 2 14:02:58 UTC 2013
I have a system that I've run and have good wavefunctions for. I need to
try and calculate STM images for this system. I want to add additional
ghost basis functions into the vacuum space to improve the description of
the wavefunctions here.
So the question: is there a hack to let me do this but keep the converged
At the moment it reverts to atomic guess if the number of atoms changes.
What I'd want is to read in the mo_coeffs from the file and zero the coeffs
of the ghost atoms and reortho...is this doable?
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