[CP2K:4613] ALMO

[Marko Melander]

Hi,

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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