<div dir="ltr">Dear Sandeep,<div><br></div><div> Do I see correctly that with GaussianXX-software you used the Hartree-Fock method, with CP2K PBE-GGA? Could that lead to a certain difference, probably yielding a different level of localisation of the wave functions?</div>
<div><br></div><div> Greetings from Rome,</div><div><br></div><div> apsi</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">2014/1/21 Sandeep Kumar Reddy <span dir="ltr"><<a href="mailto:kuma...@gmail.com" target="_blank">kuma...@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear All,<div> I am trying to calculate atomic charges of a system whose total charge is +1. I am not able to get charges correctly as expected. </div>
<div><br></div><div>For the sake of better understanding, i have taken an easy system which consists of 1 water molecule and 1 H atom (Total 4 atoms). </div>
<div><br></div><div><b>First, I used Gaussian software to calculate the atomic charges on this system. </b></div><div><br></div><div><div> Mulliken atomic charges: (Method: hf 6-31g(d))</div><div> 1</div><div>
1 O -0.857873</div><div> 2 H 0.424054</div><div> 3 H 0.433819</div><div> 4 H 1.000000</div><div><br></div><div> Sum of Mulliken atomic charges = 1.00000</div></div><div><br></div><div><br>
</div><div><b>Using CP2K, i have got the following charges. </b></div><div><br></div><div><div>MULLIKEN POPULATION ANALYSIS</div><div><br></div><div> # Atom Element Kind Atomic population Net charge</div>
<div> 1 O 1 5.956324 0.043676</div><div> 2 H 2 0.814162 0.185838</div><div> 3 H 2 0.809985 0.190015</div>
<div> 4 H 2 0.419529 0.580471</div><div> # Total charge 8.000000 1.000000</div><div><br></div></div><div><br></div><div>In case of atom centered basis set, i can clearly see +1 charge is localized on 1 H atom where as it is not the case using mixed basis set. Could anybody help me in this regard? The cp2k input file is enclosed. </div>
<div><br></div><div>Thanks.</div><div><br></div><div>Regards,</div><div>Sandeep </div><span class="HOEnZb"><font color="#888888"><div><br></div><div><br></div><div><br></div></font></span></div><span class="HOEnZb"><font color="#888888">
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</font></span></blockquote></div><br><br clear="all"><div><br></div>-- <br>-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br> Ari P Seitsonen / <a href="mailto:Ari.P.S...@iki.fi">Ari.P.S...@iki.fi</a> / <a href="http://www.iki.fi/~apsi/">http://www.iki.fi/~apsi/</a><br>
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