[CP2K:7738] mixed derivatives during vibrational analysis

[Dr. Sandeep Kumar Reddy]

Hi,

Thank you very much for the reply. 

Sandeep 


On Thursday, May 12, 2016 at 12:29:45 AM UTC-7, jgh wrote:
>
> Hi 
>
> it calculates finite difference derivatives of forces (first derivatives). 
> Each displacement results in a complete row of the Hessian. 
>
> regards 
>
> Juerg 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
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> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: "Dr. Sandeep Kumar Reddy" 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 05/12/2016 04:38AM 
> Subject: [CP2K:7738] mixed derivatives during vibrational analysis 
>
> Hi All, 
> I am wondering how mixed derivatives are computed for the hessian matrix 
> during vibrational analysis? cp2k output tells that it calculates energies 
> by displacing variables one at a time, but the formulae show two variables 
> should be displaced at each time to compute them. Thanks for your help. 
> Sandeep  
>   
>
>
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