<div dir="ltr">Dear Prof. Hutter,<div><br></div><div>Thanks for your reply.</div><div><br></div><div>In the equation, k is 2*pi/L (L is the length of the supercell), right?</div><div><br></div><div>Btw, how to evaluate the integral using atomic basis functions?</div><div>I guess I need first print the EIGENVECTORs of the corresponding</div><div>molecular orbitals. Then, replace the |phi_A> with the printed</div><div>coefficients. But can this eliminate the r dependence? Also, the printed</div><div>coefficients by cp2k are not normalized, can I use them directly?</div><div>Can you give me any clue?</div><div><br></div><div>Best,</div><div>Xiaoming</div><div><br>On Thursday, May 31, 2018 at 5:28:04 AM UTC-4, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>this property is on our TO DO list. However, I cannot say when
<br>it will become available.
<br>
<br>If you want to calculate it yourself from the MO cube files
<br>you need to use the Berry phase algorithm, meaning you need
<br>
<br>mu = IMAG LOG <phi_a | exp(i*k*r) |phi_b>
<br>
<br>However, this can be calculated much more efficiently from
<br>the atomic basis functions.
<br>
<br>regards
<br>
<br>Juerg Hutter
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<br>Juerg Hutter                         Phone : ++41 44 635 4491
<br>Institut für Chemie C                FAX   : ++41 44 635 6838
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<br>From: Xiaoming Wang 
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<br>Date: 05/24/2018 05:07PM
<br>Subject: [CP2K:10343] transition dipole moment
<br>
<br>Hi,
<br>
<br>Is it possible for CP2K to output the transition dipole moment <phi_A | r | phi_B>  between two KS states, say HOMO to LUMO transition? 
<br>I tried to calculate the integral by printing the MO_CUBE files which are the phi_A and phi_B and then do the integration. This is fine for 
<br>molecules or in other word non-periodic systems. But for periodic systems, the result was not as expected, maybe due to the position 
<br>operator is ill-defined in that case. So how to evaluate the transition dipole integral for periodic systems with the MO_CUBE files known?
<br>
<br>Best,
<br>Xiaoming     
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<br></blockquote></div></div>