<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Just a correction to my last message:<div><br class="webkit-block-placeholder"></div><div>Matt is definitely correct!.. OT and ROKS work together ONLY if you add the flag ROTATION at the OT section.</div><div><br></div><div>Teo</div><div><br class="webkit-block-placeholder"></div><div><div><div>On 5 Aug 2008, at 14:30, Teodoro Laino wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">Dear Eileen,</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 12.0px Helvetica; min-height: 14.0px"><br></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">ROSK<span class="Apple-converted-space"> </span>= restricted open Kohn-Sham calculation</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">LSD = UKS = unrestricted open Kohn-Sham calculation</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 12.0px Helvetica; min-height: 14.0px"><br></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">Not all methods support all keywords. In your case you use OT, and OT and ROKS do not work together.</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">Yours is the option to go for LSD or to go for non-OT SCF.</font></p> </blockquote></div><br></div></body></html>