Dear John<div><br /></div><div>I think that your input might work if you remove the key ADDED_MOS from SCF.</div><div>Anyway, the input structure for wfn_mix has slightly changed in most recent version of the code. </div><div><br /></div><div>Regards</div><div>Marcella</div><div><br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, October 21, 2023 at 7:52:11 PM UTC+2 John Zhang wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<p>Hi</p><p>I want to obtain an open-shell singlet state wave function for a C2 molecule using the WFN_MIX function. I first performed a quintet state calculation (converged smoothly) and tried to use this quintet state wave function as the initial guess in the following open-shell singlet state calculation. In the WFN_MIX section, I tried to flip the spin of the original HOMO and HOMO-1 orbitals (Also see the attached input)</p>
<p> &WFN_MIX</p><p> &UPDATE</p>
<p> RESULT_MO_INDEX -1</p>
<p> RESULT_SPIN_INDEX BETA</p>
<p> RESULT_SCALE 0.00000</p>
<p><br></p>
<p> ORIG_MO_INDEX 2</p>
<p> ORIG_SPIN_INDEX ALPHA</p>
<p> ORIG_SCALE 1.0000</p>
<p><br></p>
<p> ORIG_IS_VIRTUAL .FALSE.</p>
<p> &END UPDATE</p>
<p><br></p>
<p> &UPDATE</p>
<p> RESULT_MO_INDEX -2</p>
<p> RESULT_SPIN_INDEX BETA</p>
<p> RESULT_SCALE 0.00000</p>
<p><br></p>
<p> ORIG_MO_INDEX 1</p>
<p> ORIG_SPIN_INDEX ALPHA</p>
<p> ORIG_SCALE 1.0000</p>
<p><br></p>
<p> ORIG_IS_VIRTUAL .FALSE.</p>
<p> &END UPDATE</p>
<p> &END WFN_MIX</p>
<p><br></p>
<p>but the calculation failed with an error message "If ORIG_IS_VIRTUAL is set, the array unoccupied_orbs must be associated!"</p>
<p>I think my usage of WFN_MIX is not correct. Could someone please help on this issue? Thanks!<br></p><p><br></p><p>Best </p><p><br></p><p>John</p><p><br></p></blockquote></div>
<p></p>
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