additional ghost basis for STM calc

Matt W MattWa... at gmail.com
Tue Apr 2 16:02:58 CEST 2013


Hi all,

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 
wavefunctions? 

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?

Cheers,

Matt
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