<div dir="ltr">Hi Nico,<div><br></div><div>I'm pleased to report that after switching to OT, the only warning that remains is  *** WARNING in pw/pw_pool_types.F:470 :: hit max_cache ***.</div><div><br></div><div>If you wouldn't mind answering one last question regarding the output, that would be appreciated. Specifically, what are the differences between "Overlap between states I and J", "Charge transfer energy (J-I)", and "Diabatic electronic coupling" as listed below. I'm am running these calculations to calculate electron transfer rates using Marcus Theory, so presumably I should use the electronic coupling value, but wanted to check. </div><div></div><div><br></div><div>




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<p class="p1"><span class="s1"><span class="Apple-converted-space">  </span>------------------------- CDFT coupling information --------------------------</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space">  </span>Information at step (fs): <span class="Apple-converted-space">                                                </span>0.00</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space">  </span>############################################</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space">  </span>###### CDFT states I =<span class="Apple-converted-space">  </span>1 and J = <span class="Apple-converted-space">  </span>2 ######</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space">  </span>############################################</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space">  </span>Atomic group:<span class="Apple-converted-space">                                                                </span>1</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space">  </span>Strength of constraint I:<span class="Apple-converted-space">                                      </span>-0.254713549611</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space">  </span>Strength of constraint J:<span class="Apple-converted-space">                                      </span>-0.256763104414</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space">  </span>Final value of constraint I:<span class="Apple-converted-space">                                  </span>119.000059959930</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space">  </span>Final value of constraint J:<span class="Apple-converted-space">                                  </span>119.000008498861</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space">  </span>Overlap between states I and J: <span class="Apple-converted-space">                                </span>0.069002784505</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space">  </span>Charge transfer energy (J-I) (Hartree): <span class="Apple-converted-space">                        </span>0.001330331665</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space">  </span>Diabatic electronic coupling (Lowdin, mHartree): <span class="Apple-converted-space">              </span>19.740562532228</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space">  </span>------------------------------------------------------------------------------</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>NO FORCE_EVAL section calculated the dipole</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>ENERGY| Total FORCE_EVAL ( MIXED ) energy (a.u.):<span class="Apple-converted-space">          </span>-512.280992021731890</span></p><p class="p1"><span class="s1"><br></span></p></div><div>Thanks!</div><div><br></div><div>-Brian</div></div>