<html><head><meta http-equiv="Content-Type" content="text/html charset=windows-1252"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;">I<br><div><div>Il giorno 16/set/2014, alle ore 13:33, federica maschietto <<a href="mailto:federica.maschietto@me.com">federica.maschietto@me.com</a>> ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite"><meta http-equiv="Content-Type" content="text/html charset=windows-1252"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><font color="#000000">Dear Users, I just checked on my email and I noticed that I posted the wrong input! </font></div></blockquote> But the question remains unchanged:<br><br><blockquote type="cite"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div><font color="#000000">Im performing a MRCI calculation on eclipsed ethane. The calculation stops, displaying this error </font></div><div><span style="font-family: Menlo; font-size: 11px;"><font color="#000000"><br></font></span></div><div><span style="font-family: Menlo; font-size: 11px;"><font color="#000000"> ? Error</font></span></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> ? Insufficient overlap</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> ? The problem occurs in cihdia</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><font color="#000000"> <br class="webkit-block-placeholder"></font></div><div style="margin: 0px; min-height: 13px;"><font face="Calibri" style="font-size: 14px;" color="#000000">I did also the MCSCF calculation alone and this one worked: </font></div><div style="margin: 0px; min-height: 13px;"><font face="Calibri" style="font-size: 14px;" color="#000000">The output shows the energy values for the 4 different states, for each radial distance. </font></div></div></blockquote><blockquote type="cite"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="margin: 0px; min-height: 13px;"><font color="#000000">I noticed another problem:</font></div></div></blockquote> not only the MRCI calculation stops, but it doesn’t run for all the states: I would like the calculation to run for all the four states as for the MSCSF <span class="Apple-tab-span" style="white-space:pre"> </span> </div><div> calculation. <blockquote type="cite"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div><font color="#000000">Do you know how this can be done? </font></div><div><font color="#000000"><br></font></div><div><font color="#000000">Thank you all,</font></div><div><font color="#000000"><br></font></div><div><font color="#000000"> </font></div><div><font color="#000000">Best regards, </font></div><div><font color="#000000">Federica</font></div><div><font color="#000000"><br></font></div><div><font color="#000000"><br></font></div><div><font color="#000000">this the input, ( still not working): </font></div><div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> <span style="background-color: #e6e600">***</span>,dissociation</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> memory,2000,m</div></div></div></blockquote><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> !print,orbitals,civector</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> gprint,orbital=2,basis,civector</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> angstrom</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> do,i=1,60;</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> !do,i=1,75;</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> !r=0.6+i*0.05</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> r=0.6+(i-1)*0.1</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> ch=1.09</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> an=111.25</div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> text,calculation ethane eclipsed;</div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> angstrom</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> symmetry,x,y</div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> geometry={</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> C1</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> C2 C1 r</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> H3 C2 ch C1 an</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> H4 C2 ch C1 an H3 120.0000</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> H5 C2 ch C1 an H3 -120.0000</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> H6 C1 ch C2 an H3 120.0000</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> H7 C1 ch C2 an H6 120.0000</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> H8 C1 ch C2 an H6 -120.0000</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> }</div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> basis=avtz</div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> {rhf;</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> wf,18,1,0;}</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> ehf(i)=energy;</div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> put,molden,a.molden;</div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> {mcscf;</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> start,2100.2;</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> occ,4,4,1,1;</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> closed,3,3,1,1;</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> frozen,1,1,0,0;</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> wf,18,1,0; state,2;</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> wf,18,2,2;</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> wf,18,2,0;</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> natorb,ci,print;</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> orbital,2140.2}</div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> E_MCSCF(i)=energy;</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> put,molden, b.molden</div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> r(i)=r;</div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> table,r,ehf,E_MCSCF;</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> heading,R,E_RHF,E_MCSCF;</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> save,MCSCF.tab,new;</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> title,# Diss C2H6;</div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> {mrci;</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> wf,18,1,0; state,2;</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> wf,18,2,2;</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> wf,18,2,0;}</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> E_MRCI(i)=energy;</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> r(i)=r;</div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> table,r,ehf,E_MRCI;</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> heading,R,E_RHF,E_MRCI;</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> save,MRCI.tab,new;</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> title,# MRCI C2H6;</div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> enddo;</div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> printorb=15</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> put,molden,ethane.molden </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><br></div></div><br></body></html>