<div dir="ltr">Hi All,<div>I would like to calculate the total energy and hartree_potential for a system using HF, where I give a -RESTART.wfn file. The thing is, I want it to do the calculation using the wavefunctions from the -RESTART.wfn file without doing any SCF optimization steps (I want to calculate the total energy of a molecule which is *instantaneously* charged, i.e. use the wavefunctions found for the uncharged molecule to calculate the total energy of the charged molecule). </div><div><br></div><div>I set in Section DFT (see attached file):</div><div><div>               &SCF</div><div><span class="Apple-tab-span" style="white-space:pre">                      </span>SCF_GUESS RESTART</div><div><span class="Apple-tab-span" style="white-space:pre">                    </span>MAX_SCF 0</div><div><span class="Apple-tab-span" style="white-space:pre">                    </span>EPS_SCF ${EPS_SCF}</div><div><span class="Apple-tab-span" style="white-space:pre">                   </span>&OT</div><div><span class="Apple-tab-span" style="white-space:pre">                              </span>PRECONDITIONER FULL_SINGLE_INVERSE</div><div><span class="Apple-tab-span" style="white-space:pre">                   </span>&END</div><div><span class="Apple-tab-span" style="white-space:pre">                     </span>&OUTER_SCF</div><div><span class="Apple-tab-span" style="white-space:pre">                               </span>MAX_SCF 0</div><div><span class="Apple-tab-span" style="white-space:pre">                            </span>EPS_SCF ${EPS_SCF}</div><div><span class="Apple-tab-span" style="white-space:pre">                   </span>&END</div><div><span class="Apple-tab-span" style="white-space:pre">             </span>&END SCF</div></div><div><br></div><div>along with </div><div><br></div><div><div><span class="Apple-tab-span" style="white-space:pre">             </span>&PRINT</div><div><span class="Apple-tab-span" style="white-space:pre">                   </span>&V_HARTREE_CUBE</div><div><span class="Apple-tab-span" style="white-space:pre">                          </span>FILENAME ${FILE}_V.cube</div><div><span class="Apple-tab-span" style="white-space:pre">                      </span>&END V_HARTREE_CUBE</div><div><span class="Apple-tab-span" style="white-space:pre">                      </span>&MO_CUBES</div><div><span class="Apple-tab-span" style="white-space:pre">                                </span>FILENAME ${FILE}.cube</div><div><span class="Apple-tab-span" style="white-space:pre">                                </span>NLUMO  6</div><div><span class="Apple-tab-span" style="white-space:pre">                            </span>NHOMO  6</div><div><span class="Apple-tab-span" style="white-space:pre">                            </span>STRIDE 8 8 8</div><div><span class="Apple-tab-span" style="white-space:pre">                         </span>WRITE_CUBE .TRUE.</div><div><span class="Apple-tab-span" style="white-space:pre">                    </span>&END MO_CUBES</div><div><span class="Apple-tab-span" style="white-space:pre">                    </span>&PDOS </div><div><span class="Apple-tab-span" style="white-space:pre">                          </span>FILENAME ${FILE}.pdos</div><div><span class="Apple-tab-span" style="white-space:pre">                                </span>NLUMO 1000</div><div><span class="Apple-tab-span" style="white-space:pre">                   </span>&END PDOS</div><div><span class="Apple-tab-span" style="white-space:pre">                </span>&END PRINT</div></div><div> </div><div>However, it seems with no SCF iterations, none of the files I ask for are printed, and the calculations output file has only the standard start and end text:</div><div><br></div><div><div>**            Copyright (C) by CP2K developers group (2000 - 2017)           **</div><div> **                                                                           **</div><div> *******************************************************************************</div><div><br></div><div> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):                0.000000000000000</div><div><br></div><div><br></div><div> -------------------------------------------------------------------------------</div><div> -                                                                             -</div><div> -                                DBCSR STATISTICS                             -</div></div><div><br></div><div>Does anyone know how I can get this to work?? Also, I havent been able to test if this works yet or not, but is it possible to do this using a -RESTART.wfn file from the same system but with different charged state, or will this flag an error?</div><div>cheers,</div><div>Nuri</div></div>