<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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