<html><head><meta http-equiv="Content-Type" content="text/html; charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Matthias,<div class=""><br class=""></div><div class="">Thank you so much! The input is attached. I did not understand the documentation clearly! It says:</div><div class=""><br class=""></div><div class=""><font color="#ff2600" class="">RELAX_MULTIPLICITY {Real}</font></div><div class=""><font color="#ff2600" class="">Do not enforce the occupation of alpha and beta MOs due to the initially defined multiplicity, but rather follow an Aufbau principle. A threshold value greater than zero activates this option. Larger threshold values increase the probability for a spin flip. This option is only valid for unrestricted (i.e. spin polarised) Kohn-Sham (UKS) calculations.</font><br class=""><div class=""><br class="webkit-block-placeholder"></div><div class="">I originally had .5 and then 3, thinking this was a range in allowed multiplicity.</div><div class=""><br class=""></div><div class="">I never saw the line <span style="color: rgb(31, 73, 125); font-family: Calibri, sans-serif; font-size: 11pt;" class="">Ideal and single determinant S**2 </span><span style="font-family: Calibri, sans-serif; font-size: 11pt;" class="">because I did not allow the jobs to finish, and it seems it is not printed earlier!</span></div><div class=""><span style="color: rgb(31, 73, 125); font-family: Calibri, sans-serif; font-size: 11pt;" class=""><br class=""></span></div><div class=""><span style="color: rgb(31, 73, 125); font-family: Calibri, sans-serif; font-size: 11pt;" class="">Thank you again,</span></div><div class=""><span style="color: rgb(31, 73, 125); font-family: Calibri, sans-serif; font-size: 11pt;" class=""><br class=""></span></div><div class=""><span style="color: rgb(31, 73, 125); font-family: Calibri, sans-serif; font-size: 11pt;" class="">Ron</span></div><div class=""></div></div></body></html>