<div dir="ltr"><div>Dear <span class="_username"><span class="F0XO1GC-F-a" style="color: rgb(34, 34, 34);"><span style="font-weight: normal;">Abdullah,</span></span></span></div><div><span class="_username"><span class="F0XO1GC-F-a" style="color: rgb(34, 34, 34);"><span style="font-weight: normal;"><br></span></span></span></div><div><span class="_username"><span class="F0XO1GC-F-a" style="color: rgb(34, 34, 34);"><span style="font-weight: normal;">You should change the preconditioner to FULL_SINGLE_INVERSE and add an OUTER_SCF section. I'd suggest the following:</span></span></span></div><div><span class="_username"><span class="F0XO1GC-F-a" style="color: rgb(34, 34, 34);"><span style="font-weight: normal;"><br></span></span></span></div><div><span class="_username"><span class="F0XO1GC-F-a" style="color: rgb(34, 34, 34);"><span style="font-weight: normal;">      SCF_GUESS  ATOMIC<br>      MAX_SCF  30<br>      EPS_SCF  1.0E-5<br>      &OT<br>        MINIMIZER  DIIS<br>        PRECONDITIONER  FULL_SINGLE_INVERSE<br>      &END OT<br>      &OUTER_SCF<br>        MAX_SCF 10<br>        EPS_SCF 1.0E-5<br>      &END OUTER_SCF<br></span></span></span></div><div><span class="_username"><span class="F0XO1GC-F-a" style="color: rgb(34, 34, 34);"><span style="font-weight: normal;"><br></span></span></span></div><div><span class="_username"><span class="F0XO1GC-F-a" style="color: rgb(34, 34, 34);"><span style="font-weight: normal;">With this the first minimization takes 150 steps, the second one 9.</span></span></span></div><div><span class="_username"><span class="F0XO1GC-F-a" style="color: rgb(34, 34, 34);"><span style="font-weight: normal;"><br></span></span></span></div><div><span class="_username"><span class="F0XO1GC-F-a" style="color: rgb(34, 34, 34);"><span style="font-weight: normal;">Best,</span></span></span></div><div><span class="_username"><span class="F0XO1GC-F-a" style="color: rgb(34, 34, 34);"><span style="font-weight: normal;">Fabian</span></span></span></div><br></div>