[CP2K-user] [CP2K:13770] MD using semi-emperical PM6

[Abdullah Bin Faheem]

Thank you for your reply. 

Regards,
Abdullah

On Thursday, August 13, 2020 at 11:13:45 PM UTC+9, tkuehne wrote:
>
> Dear Abdullah Bin Faheem, 
>
> semi-empirical electronic structure methods only helps you 
> during the built-up of the operator, the corresponding eigen- 
> value problem still needs to be solved. Since your system 
> consists of 34540 independent orbital functions this is 
> inherently a computationally huge undertaking … 
>
> Cheers, 
> Thomas 
>
> Am 13.08.2020 um 15:44 schrieb Abdullah Bin Faheem <abdu... at gmail.com 
> <javascript:>>:
>
> Greetings everyone, 
>
> I intend to run semi-empirical MD using PM6  (LiTFSI in DME: 1000 
> molecules) where the initial structure was obtained using classical MD. 
> However, it takes a lot of time. 
> Could there be something wrong with the input file I am using? I have 
> attached the input file and output file.
> Any advice would be a big help.
>
> Thank you for your time
>
> Best regards,
> Abdullah Bin Faheem
>
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> <litfsi.inp><litfsi.out>
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