[CP2K:4613] ALMO

Marko Melander marko.m... at gmail.com
Wed Oct 23 13:32:44 UTC 2013


from what I've understood, the ALMO based energy decomposition analysis has 
been implemented in CP2K. Is this also available in the SVN repository? And 
if so, are there documentation/examples available (I couldn't find these 
from the regtest)?

Another question: Has the ALMO charge transfer analysis been implemented?

I would be happy test and use both EDA and CTA in CP2K.

Best regard,
Marko Meladner

On Wednesday, October 23, 2013 9:34:48 AM UTC+3, Rustam wrote:
> I have tried. So far, unsuccessfully. ALMO SCF is designed for molecular 
> systems, i.e. for weakly-interacting fragments. It will not work if 
> boundaries between fragments cross covalent bonds. The SCF will not 
> converge.
> On Tuesday, October 22, 2013 10:07:01 PM UTC-7, Joe Greenstone wrote:
>> Thanks, Rustam. 
>> > 1. assign unique molecule names (MOL1, MOL2, MOL3) to split large 
>> molecules into smaller ones
>> Has someone tried this for a protein molecule? If so, what strategy was 
>> used to split the molecule into smaller ones?   
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