<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;"><div><br><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, </font><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">i got in the output 4 different energies for the four states that I mentioned in the input, for each radial distance. </font></div><div><font color="#000000"><br></font></div><div><font color="#000000">Moreover the MRCI calculation doesn’t run for all the states: I would like the calculation to run for all the four states as for the MSCSF calculation. </font></div><div><font color="#000000">Last I would like to print a table displaying in subsequent columns the increasing radius values and the energy values for all the states. do you know how this can be done? </font></div><div><font color="#000000"><br></font></div><div><font color="#000000">Thank you all for your help </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 is my input:</font></div><div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> <span style="background-color: #e6e600">***</span>,dissociation</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> memory,2000,m</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><font color="#000000"><br></font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> !print,orbitals,civector</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> gprint,orbital=2,basis,civector</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> angstrom</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> do,i=1,70;</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> !do,i=1,75;</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> !r=0.6+i<span style="background-color: #e6e600">*</span>0.05</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> r=0.6+(i-1)<span style="background-color: #e6e600">*</span>0.1</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> ch=1.09</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> an=111.25</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><font color="#000000"><br></font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> text,calculation ethane eclipsed;</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><font color="#000000"><br></font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> angstrom</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> symmetry,xy,z</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> geometry={</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> C1</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> C2 C1 r</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> H1 C2 ch C1 an</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> H2 C2 ch C1 an H1 120.0000</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> H3 C2 ch C1 an H1 -120.0000</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> H4 C1 ch C2 an H1 -60.0000</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> H5 C1 ch C2 an H1 60.0000</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> H6 C1 ch C2 an H1 180.0000</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> }</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><font color="#000000"><br></font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> basis=avtz</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><font color="#000000"><br></font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> {rhf;</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> wf,18,1,0;}</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> ehf(i)=energy;</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><font color="#000000"><br></font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> put,molden,a.molden;</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><font color="#000000"><br></font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><font color="#000000"><br></font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> {mcscf;</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> start,2100.2;</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> occ,4,4,1,1;</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> closed,3,3,1,1;</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> frozen,1,1,0,0;</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> wf,18,1,0; state,2;</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> wf,18,2,2;</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> wf,18,2,0;</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> natorb,ci,print;</font></div></div><div><font color="#000000"><br></font></div><div><font color="#000000"><br></font></div><div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> E_MCSCF(i)=energy;</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> put,molden, b.molden</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><font color="#000000"><br></font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> r(i)=r;</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><font color="#000000"><br></font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> table,r,ehf,E_MCSCF;</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> heading,R,E_RHF,E_MCSCF;</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> save,MCSCF.tab,new;</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> title,# Diss C2H6;</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><font color="#000000"><br></font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> {mrci;</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> wf,18,1,0; state,2;</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> wf,18,2,2;</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> wf,18,2,0;}</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> E_MRCI(i)=energy;</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> r(i)=r;</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><font color="#000000"><br></font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> table,r,ehf,E_MRCI;</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> heading,R,E_RHF,E_MRCI;</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> save,MRCI.tab,new;</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> title,# MRCI C2H6;</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><font color="#000000"><br></font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> enddo;</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><font color="#000000"><br></font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><font color="#000000"><br></font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> printorb=15</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><font color="#000000"> put,molden,ethane.molden</font></div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><font color="#000000"><br></font></div></div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><font color="#000000"><br></font></div></div></blockquote></div><br></body></html>