<div dir="ltr">Hi Nuri,<div><br></div><div>Are you using the MOS? The mo coefficients are not normalized, how do you solve this problem?</div><div><br></div><div>Best,</div><div>Xiaoming<br><br>On Tuesday, October 9, 2018 at 7:31:19 AM UTC-4, Nuri Yazdani wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi Prof. Hutter,<div><br></div><div>I am trying to do such calculations. I have printed out the MOS from my calculations to do this, however, I am quite confused by the spatial representation and ordering of the d-orbitals... </div><div><br></div><div>I am using the MOLOPT-DZVP basis set. For example, for Cs DZVP-MOLOPT-SR-GTH 1 2 0 2 6 3 2 1, I have 3x S, 6x P, and 5x D orbitals (this counting is also consistent with the length of my MOSs).</div><div><br></div><div>The S and P orbitals I can construct from the basis set, and (if CGS are a linear combination of gaussians) the p orbitals are px = x*CGS, py = y*CGS, pz =z*CGS, however, what is the ordering and form of the d orbitals?? i.e. what is r^2 equal to in each of the 5 last lines of this page: <a href="https://www.cp2k.org/basis_sets" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fbasis_sets\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFpZrgEKEYE6kdbDW5k7sfvb8siug';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fbasis_sets\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFpZrgEKEYE6kdbDW5k7sfvb8siug';return true;">https://www.cp2k.org/basis_<wbr>sets</a>? </div><div><br></div><div>Cheers,</div><div>Nuri</div><div><br></div><div><br></div><div><br><br>On Thursday, May 31, 2018 at 11:28:04 AM UTC+2, 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
<br>------------------------------<wbr>------------------------------<wbr>--
<br>Juerg Hutter Phone : ++41 44 635 4491
<br>Institut für Chemie C FAX : ++41 44 635 6838
<br>Universität Zürich E-mail: <a rel="nofollow">hut...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
<br>------------------------------<wbr>------------------------------<wbr>---
<br>
<br>-----<a rel="nofollow">cp...@googlegroups.com</a> wrote: -----
<br>To: cp2k <<a rel="nofollow">cp...@googlegroups.com</a>>
<br>From: Xiaoming Wang
<br>Sent by: <a rel="nofollow">cp...@googlegroups.com</a>
<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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