<div dir="ltr">Thank you Juerg.<div> </div><div>Bharat</div></div><div class="gmail_extra"> <div class="gmail_quote">On Fri, Sep 5, 2014 at 12:22 PM, <<a href="mailto:hut...@chem.uzh.ch" target="_blank">hut...@chem.uzh.ch</a>> wrote: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi it is wrong because of a non-consistent use of the overlap matrix. NDDO assumes S=1 for the orbitals. regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : <a href="tel:%2B%2B41%2044%20635%204491" value="+41446354491">++41 44 635 4491</a> Institut für Chemie C FAX : <a href="tel:%2B%2B41%2044%20635%206838" value="+41446356838">++41 44 635 6838</a> Universität Zürich E-mail: <a href="mailto:hut...@chem.uzh.ch">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> wrote: ----- To: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> From: Bharat Sharma Sent by: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> Date: 09/05/2014 05:52PM Subject: Re: [CP2K:5635] Molecular dipole moment calculation from Semiempirical methods <div class="HOEnZb"><div class="h5"> Thank you Juerg. I have one question. Why is Total Mullikan charge from SE methods not zero in the output file? Here is an example. This is AM1 calculation for single water molecule. MULLIKEN POPULATION ANALYSIS # Atom Element Kind Atomic population Net charge 1 O 1 7.216883 -1.216883 2 H 2 1.199304 -0.199304 3 H 2 1.197747 -0.197747 # Total charge 9.613934 -1.613934 The following is from PBE. (PBE gives net charge Zero). MULLIKEN POPULATION ANALYSIS # Atom Element Kind Atomic population Net charge 1 O 1 6.527360 -0.527360 2 H 2 0.736297 0.263703 3 H 2 0.736343 0.263657 # Total charge 8.000000 0.000000 Thank you. Bharat On Fri, Sep 5, 2014 at 11:07 AM, <<a href="mailto:hut...@chem.uzh.ch">hut...@chem.uzh.ch</a>> wrote: Hi I will probably have a look into this in the next weeks. However, as always, nothing promised. regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : <a href="tel:%2B%2B41%2044%20635%204491" value="+41446354491">++41 44 635 4491</a> Institut für Chemie C FAX : <a href="tel:%2B%2B41%2044%20635%206838" value="+41446356838">++41 44 635 6838</a> Universität Zürich E-mail: <a href="mailto:hut...@chem.uzh.ch">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> wrote: ----- To: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> From: bharat Sent by: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> Date: 09/04/2014 02:05PM Subject: [CP2K:5632] Molecular dipole moment calculation from Semiempirical methods Hello Experts, Isn't it possible to calculate total molecular dipole moment using semiempirical methods? I can able to get Total dipole moment with DFT methods by switching on LOCALIZE and LOCALIZATION tags. Is there any way to reduce a memory cost for these kinds of calculations? Thank you. Sincerely, Bharat Sharma -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>. -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>. -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>. </div></div></blockquote></div> </div>