<div dir="ltr">Dear A<span style="font-family:arial,sans-serif;font-size:12.800000190734863px">psi and Hutter,</span><div><span style="font-family:arial,sans-serif;font-size:12.800000190734863px"> Thank you for the reply. Yes, your guess is correct. I used HF method in Gaussian09 software. I repeated the charge calculation with DFT method, and as you said, i got the similar charges as that i found using cp2k software. </span></div> <div><span style="font-family:arial,sans-serif;font-size:12.800000190734863px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:12.800000190734863px">My purpose of these test runs is study "the proton irradiation of a surface". If the charge on the proton is not +1, then is it correct to assume it as a proton as when it approaches the surface, there will be a transfer of charge between proton and the surface. Kindly let me know if this is wrong.</span></div> <div><span style="font-family:arial,sans-serif;font-size:12.800000190734863px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:12.800000190734863px">Thanks.</span></div><div><span style="font-family:arial,sans-serif;font-size:12.800000190734863px"><br> </span></div><div><span style="font-family:arial,sans-serif;font-size:12.800000190734863px">Regards,<br>Sandeep </span></div><div><span style="font-family:arial,sans-serif;font-size:12.800000190734863px"><br></span></div> <div><span style="font-family:arial,sans-serif;font-size:12.800000190734863px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:12.800000190734863px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:12.800000190734863px"><br> </span></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, Jan 21, 2014 at 1:49 PM, <span dir="ltr"><<a href="mailto:hut...@chem.uzh.ch" target="_blank">hut...@chem.uzh.ch</a>></span> wrote:<br> <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi<br> <br> you are calculating a water molecule with a distant proton.<br> GGA functionals are known to get this wrong. They fail to<br> localize the charge and give a 'smeared' charge distribution.<br> See the 0.5 charge on the lone H.<br> HF on the other hand localizes the charge, as you can see in<br> your Gaussian calculation.<br> <br> regards<br> <br> Juerg Hutter<br> <br> --------------------------------------------------------------<br> Juerg Hutter Phone : ++41 44 635 4491<br> Institut für Chemie FAX : ++41 44 635 6838<br> Universität Zürich E-mail: <a href="mailto:hut...@chem.uzh.ch">hut...@chem.uzh.ch</a><br> Winterthurerstrasse 190<br> CH-8057 Zürich, Switzerland<br> ---------------------------------------------------------------<br> <br> -----<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> wrote: -----<br> To: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a><br> From: Sandeep Kumar Reddy<br> Sent by: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a><br> Date: 01/21/2014 06:55AM<br> Subject: [CP2K:4905] Charge calculation -- Charged system<br> <div><div class="h5"><br> Dear All,<br> 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. <br> <br> 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). <br> <br> First, I used Gaussian software to calculate the atomic charges on this system. <br> <br> Mulliken atomic charges: (Method: hf 6-31g(d))<br> 1<br> 1 O -0.857873<br> 2 H 0.424054<br> 3 H 0.433819<br> 4 H 1.000000<br> <br> Sum of Mulliken atomic charges = 1.00000<br> <br> <br> <br> Using CP2K, i have got the following charges. <br> <br> MULLIKEN POPULATION ANALYSIS<br> <br> # Atom Element Kind Atomic population Net charge<br> 1 O 1 5.956324 0.043676<br> 2 H 2 0.814162 0.185838<br> 3 H 2 0.809985 0.190015<br> 4 H 2 0.419529 0.580471<br> # Total charge 8.000000 1.000000<br> <br> <br> 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. <br> <br> Thanks.<br> <br> Regards,<br> Sandeep <br> <br> <br> <br> <br> </div></div><div class="im"> --<br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank">https://groups.google.com/groups/opt_out</a>.<br> <br> <br> </div>[attachment "cp2k.inp" removed by Jürg Hutter/at/UZH]<br> <div class="HOEnZb"><div class="h5"><br> --<br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank">https://groups.google.com/groups/opt_out</a>.<br> </div></div></blockquote></div><br></div>