[CP2K:7738] mixed derivatives during vibrational analysis

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu May 12 07:29:41 UTC 2016


it calculates finite difference derivatives of forces (first derivatives).
Each displacement results in a complete row of the Hessian.


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
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: "Dr. Sandeep Kumar Reddy" 
Sent by: cp... at googlegroups.com
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.


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