<div dir="ltr"><div><br></div><div>Hi,</div><div><br></div><div>Thank you very much for the reply. </div><div><br></div><div>Sandeep </div><br><br>On Thursday, May 12, 2016 at 12:29:45 AM UTC-7, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>it calculates finite difference derivatives of forces (first derivatives).
<br>Each displacement results in a complete row of the Hessian.
<br>
<br>regards
<br>
<br>Juerg 
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<br>From: "Dr. Sandeep Kumar Reddy" 
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<br>Date: 05/12/2016 04:38AM
<br>Subject: [CP2K:7738] mixed derivatives during vibrational analysis
<br>
<br>Hi All,
<br>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.
<br>Sandeep 
<br> 
<br>
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