<div dir="ltr">Dear Prof. L. Marks,<br><div><br></div><div>Thank you for your reply</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Le dim. 6 sept. 2020 à 03:40, Laurence Marks <<a href="mailto:laurence.marks@gmail.com">laurence.marks@gmail.com</a>> a écrit :<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="auto">From what I have found and my tests, either -eece or +U are better as GGA's overestimate. MBJ does not appear to be better. However, values are often not that well measured experimentally.<br><br><div>---<br>Prof Laurence Marks<br>"Research is to see what everyone else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Sep 5, 2020, 19:09 Wien2k User <<a href="mailto:wien2k.user@gmail.com" target="_blank">wien2k.user@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear Wien2k users, <div><br></div><div>Is it more precise to use mBJ for the calculation of born effective charge or gga is sufficient? (in a case where there is no comparison values)</div></div>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" rel="noreferrer" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fpbr4B1iYKYmN8y_CnPsog90yWsoj8ABLRarNwPfeAbkXYQflXhH_mF88q2TaPRV6qmLvw$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fpbr4B1iYKYmN8y_CnPsog90yWsoj8ABLRarNwPfeAbkXYQflXhH_mF88q2TaPRV6qmLvw$</a> <br>
SEARCH the MAILING-LIST at:  <a href="https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fpbr4B1iYKYmN8y_CnPsog90yWsoj8ABLRarNwPfeAbkXYQflXhH_mF88q2TaPT-n2g2Aw$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!Fpbr4B1iYKYmN8y_CnPsog90yWsoj8ABLRarNwPfeAbkXYQflXhH_mF88q2TaPT-n2g2Aw$</a> <br>
</blockquote></div>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at:  <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div>