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<div><span></span>Dear molpro user</div><div><br></div><div>When i want to find conical intersection at the (S2/S1)£¬there is a <span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"> mistake that i can't solve. the optimation process stop in the ten step. </span></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"><br></span></div><div><span style="font-size: 21px;">Here are my input file</span> </div><div><br></div><div><span style="color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);">***, <br><br>memory,50,m<br>file,2,conical<br>gprint,orbitals<br>symmetry,nosym<br>geometry={<br>XXX<br>XXX<br>XXXXXXX</span></div><div><span style="color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);">XXXXXXX</span></div><div><span style="color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);">XXXXXXX}<br><br>basis=6-31g*<br><br><br>{multi,maxit=100<br>occ,40<br>closed,30<br>natorb,2140.2<br>wf,72,1,0<br>state,3<br>CPMCSCF,NACM,2.1,3.1,accu=1.0d-7,record=5100.1 <br>CPMCSCF,GRAD,2.1,spin=0,accu=1.0d-7,record=5101.1<br>CPMCSCF,GRAD,3.1,spin=0,accu=1.0d-7,record=5102.1<br>print,natorb,civector,micro}<br><br>{Force<br>SAMC,5100.1 <br>CONICAL,6100.1} <br><br>{Force<br>SAMC,5101.1 <br>CONICAL,6100.1} <br><br>{Force<br>SAMC,5102.1 <br>CONICAL,6100.1} <br> </span></div><div><span style="color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);">optg,startcmd=multi </span></div><div><span style="color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);"><br></span></div><div><span style="color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);"><br></span></div><div style="font-size: 21px;">Here are my error message</div><div><span style="color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);"><br></span></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"><br></span></div><div> **** SINGULARITY IN SCHMIDT ORTHOGONALISER<br> ISTATE = 3<br><br> GLOBAL ERROR fehler on processor 0 </div>
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<div><span><div style="MARGIN: 10px; FONT-FAMILY: verdana; FONT-SIZE: 10pt"><div>shangfangjian@dicp.ac.cn</div></div></span></div>
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