<div dir="ltr"><div><div><div><div><div>Dear molpro users,<br><br></div>I am trying to optimize a geometry at its conical intersection. Computation of gradient of state 1 and 2 are evaluated perfectly. After that when it comes to the final optimzation of the conical intersections, it is showing the convergence problem in multi. <br><br></div>The input file and error at the output file are given for better understanding purpose:<br><br></div>INPUT file:<br><br>***,conical intersection<br>memory,450,m<br>basis = 6-31g*<br>geomtyp = xyz<br>geometry = {8,<br>geometry specfication<br> c -0.761783 -0.002951 0.000026<br> h -1.155987 0.015293 -1.014610<br> h -1.148789 -0.877455 0.519097<br> h -1.163095 0.879867 0.495547<br> c 0.761783 -0.002951 -0.000010<br> h 1.163101 0.877790 -0.499206<br> h 1.155975 0.019499 1.014546<br> h 1.148795 -0.879584 -0.515472<br>end}<br><br>{hf;wf,17,1,1}<br><br>{multi;occ,13;wf,17,1,1;state,2 !state averaged casscf<br>CPMCSCF,NACM,1.1,2.1,accu=1.0d-7,record=5100.1 !cpmcscf for non-adiabatic couplings<br>CPMCSCF,GRAD,1.1,spin=0.5,accu=1.0d-7,record=5101.1 !gradient for state 1<br>CPMCSCF,GRAD,2.1,spin=0.5,accu=1.0d-7,record=5102.1} !gradient for state 2<br><br>{Force<br>SAMC,5100.1 !compute coupling matrix element<br>CONICAL,6100.1} !save information for optimization of conical intersection<br><br>{Force<br>SAMC,5101.1 !compute gradient for state 1<br>CONICAL,6100.1} !save information for optimization of conical intersection{Force<br>SAMC,5100.1 !compute coupling matrix element<br>CONICAL,6100.1} !save information for optimization of conical intersection<br><br>{Force<br>SAMC,5101.1 !compute gradient for state 1<br>CONICAL,6100.1} !save information for optimization of conical intersection<br><br>{Force<br>SAMC,5102.1 !compute gradient for state 2<br>CONICAL,6100.1} !save information for optimization of conical intersection<br><br>optg,startcmd=multi !find conical intersection<br><br> <br></div>Error in out put file:<br> Optimization point 13<br><br> Variable Last Current Next Gradient Hessian<br> E(MULTI000) / Hartree -78.86686076 -78.86693713 0.00000000<br> GX1 / ANGSTROM -0.79115585 -0.79104334 -0.79087127 -0.00004823 0.00000000<br> GY1 / ANGSTROM 0.04864179 0.04889174 0.04902484 -0.00003805 0.00000000<br> GZ1 / ANGSTROM 0.02599757 0.02594404 0.02594749 0.00002935 0.00000000<br> GX2 / ANGSTROM -1.12179320 -1.12181218 -1.12168370 0.00002178 0.00000000<br> GY2 / ANGSTROM -0.03447718 -0.03451565 -0.03449328 -0.00000118 0.00000000<br> GZ2 / ANGSTROM -1.03295012 -1.03295900 -1.03302974 0.00007515 0.00000000<br> GX3 / ANGSTROM -1.12154146 -1.12179258 -1.12180604 0.00001907 0.03615387<br> GY3 / ANGSTROM -0.90814606 -0.90792256 -0.90793374 0.00006406 0.08102522<br> GZ3 / ANGSTROM 0.48722222 0.48714860 0.48707052 -0.00004870 0.09323995<br> GX4 / ANGSTROM -1.16071706 -1.16099396 -1.16096370 0.00000593 0.13099548<br> GY4 / ANGSTROM 0.94555581 0.94540528 0.94535313 -0.00002390 0.16605796<br> GZ4 / ANGSTROM 0.54057577 0.54087054 0.54114890 -0.00003702 0.18377957<br> GX5 / ANGSTROM 0.77328810 0.77343723 0.77349260 -0.00005218 0.26832758<br> GY5 / ANGSTROM -0.07039270 -0.07033205 -0.07026344 -0.00010154 0.34257830<br> GZ5 / ANGSTROM -0.04298658 -0.04263214 -0.04246058 -0.00003764 0.35515353<br> GX6 / ANGSTROM 1.12895084 1.12884719 1.12868944 0.00003834 0.36909603<br> GY6 / ANGSTROM 0.93144714 0.93102286 0.93083189 0.00006309 0.47979240<br> GZ6 / ANGSTROM -0.47986498 -0.48049195 -0.48101884 0.00004603 1.29338421<br> GX7 / ANGSTROM 1.12893291 1.12887234 1.12859387 0.00001221 2.22421489<br> GY7 / ANGSTROM 0.05461316 0.05430417 0.05419115 0.00003212 3.34027312<br> GZ7 / ANGSTROM 1.04298082 1.04309652 1.04331281 -0.00005652 3.83148169<br> GX8 / ANGSTROM 1.16403572 1.16448529 1.16454880 0.00000309 3.87694667<br> GY8 / ANGSTROM -0.93773397 -0.93734579 -0.93720255 0.00000540 4.28128592<br> GZ8 / ANGSTROM -0.54105671 -0.54105861 -0.54105256 0.00002935 4.69924574<br> Convergence: 0.00000000 (line search) 0.00157508 0.00011456 (total)<br> ? Error<br> ? No convergence<br> ? The problem occurs in Multi<br><br> ERROR EXIT<br> CURRENT STACK: MAIN<br><br></div>I look forward for a to get positive solution of my problem.<br><div><br></div><div>Thank you in advance.<br><br></div><div>With regards,<br></div><div>Rudraditya.<br clear="all"></div><div><div><div><div><div><div><div><div><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><b><i>Rudraditya Sarkar(SRF Fellow)<br>C/O Prof.Susanta Mahapatra<br>School Of Chemistry,University Of Hyderabad<br>Gachibowli-500046 (Telangana)<br>Ph.No.+919959272807</i></b><br></div></div></div></div></div>
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