<div dir="ltr"><br><div>Dear all,</div><div>I have been calculating the Molecular Orbitals for some molecules using a two steps approach: first an initial OT calculation and the using the OT result as initial guess for an standard single point calculation.  I was wondering if I can avoid the second calculation and print the Molecular orbitals coefficients and energies directly from the OT. Is it possible?</div><div><br></div><div>Below is a sample of the OT input that I use,</div><div><br></div>







<p class="p1"><span class="s1">&FORCE_EVAL</span></p>
<p class="p1"><span class="s1">  &DFT</span></p>
<p class="p1"><span class="s1">    BASIS_SET_FILE_NAME  ./Cp2k/cp2k_basis/BASIS_MOLOPT</span></p>
<p class="p1"><span class="s1">    &MGRID</span></p>
<p class="p1"><span class="s1">      CUTOFF  400</span></p>
<p class="p1"><span class="s1">      NGRIDS  4</span></p>
<p class="p1"><span class="s1">    &END</span></p>
<p class="p1"><span class="s1">    POTENTIAL_FILE_NAME  ./Cp2k/cp2k_basis/GTH_POTENTIALS</span></p>
<p class="p1"><span class="s1">    &QS</span></p>
<p class="p1"><span class="s1">      METHOD  GPW</span></p>
<p class="p1"><span class="s1">    &END</span></p>
<p class="p1"><span class="s1">    &SCF</span></p>
<p class="p1"><span class="s1">      ADDED_MOS  0</span></p>
<p class="p1"><span class="s1">      EPS_SCF  5e-06</span></p>
<p class="p1"><span class="s1">      MAX_SCF  200</span></p>
<p class="p1"><span class="s1">      &OT</span></p>
<p class="p1"><span class="s1">        MINIMIZER  DIIS</span></p>
<p class="p1"><span class="s1">        N_DIIS  7</span></p>
<p class="p1"><span class="s1">        PRECONDITIONER  FULL_SINGLE_INVERSE</span></p>
<p class="p1"><span class="s1">      &END</span></p>
<p class="p1"><span class="s1">      SCF_GUESS  atomic</span></p>
<p class="p1"><span class="s1">    &END</span></p>
<p class="p1"><span class="s1">    &XC</span></p>
<p class="p1"><span class="s1">      &XC_FUNCTIONAL PBE</span></p>
<p class="p1"><span class="s1">      &END</span></p>
<p class="p1"><span class="s1">    &END</span></p>
<p class="p1"><span class="s1">  &END</span></p>
<p class="p1"><span class="s1">  &SUBSYS</span></p>
<p class="p1"><span class="s1">    &CELL</span></p>
<p class="p1"><span class="s1">      ABC   [angstrom] 33.0 33.0 33.0</span></p>
<div>      PERIODIC  NONE</div><div><br></div><div><br></div><div>Best,</div><div><br></div><div>Felipe </div></div>