[molpro-user] Convergence problem in multi

[rudraditya sarkar]

Dear molpro users,

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.

The input file and error at the output file are given for better
understanding purpose:

INPUT file:

***,conical intersection
memory,450,m
basis = 6-31g*
geomtyp = xyz
geometry = {8,
geometry specfication
  c       -0.761783   -0.002951    0.000026
  h       -1.155987    0.015293   -1.014610
  h       -1.148789   -0.877455    0.519097
  h       -1.163095    0.879867    0.495547
  c        0.761783   -0.002951   -0.000010
  h        1.163101    0.877790   -0.499206
  h        1.155975    0.019499    1.014546
  h        1.148795   -0.879584   -0.515472
end}

{hf;wf,17,1,1}

{multi;occ,13;wf,17,1,1;state,2                       !state averaged casscf
CPMCSCF,NACM,1.1,2.1,accu=1.0d-7,record=5100.1        !cpmcscf for
non-adiabatic couplings
CPMCSCF,GRAD,1.1,spin=0.5,accu=1.0d-7,record=5101.1   !gradient for state 1
CPMCSCF,GRAD,2.1,spin=0.5,accu=1.0d-7,record=5102.1}  !gradient for state 2

{Force
SAMC,5100.1             !compute coupling matrix element
CONICAL,6100.1}         !save information for optimization of conical
intersection

{Force
SAMC,5101.1             !compute gradient for state 1
CONICAL,6100.1}         !save information for optimization of conical
intersection{Force
SAMC,5100.1             !compute coupling matrix element
CONICAL,6100.1}         !save information for optimization of conical
intersection

{Force
SAMC,5101.1             !compute gradient for state 1
CONICAL,6100.1}         !save information for optimization of conical
intersection

{Force
SAMC,5102.1             !compute gradient for state 2
CONICAL,6100.1}         !save information for optimization of conical
intersection

optg,startcmd=multi     !find conical intersection


Error in out put file:
 Optimization point 13

 Variable                      Last           Current        Next
Gradient       Hessian
 E(MULTI000) / Hartree     -78.86686076   -78.86693713     0.00000000
 GX1 / ANGSTROM             -0.79115585    -0.79104334    -0.79087127
-0.00004823     0.00000000
 GY1 / ANGSTROM              0.04864179     0.04889174     0.04902484
-0.00003805     0.00000000
 GZ1 / ANGSTROM              0.02599757     0.02594404     0.02594749
0.00002935     0.00000000
 GX2 / ANGSTROM             -1.12179320    -1.12181218    -1.12168370
0.00002178     0.00000000
 GY2 / ANGSTROM             -0.03447718    -0.03451565    -0.03449328
-0.00000118     0.00000000
 GZ2 / ANGSTROM             -1.03295012    -1.03295900    -1.03302974
0.00007515     0.00000000
 GX3 / ANGSTROM             -1.12154146    -1.12179258    -1.12180604
0.00001907     0.03615387
 GY3 / ANGSTROM             -0.90814606    -0.90792256    -0.90793374
0.00006406     0.08102522
 GZ3 / ANGSTROM              0.48722222     0.48714860     0.48707052
-0.00004870     0.09323995
 GX4 / ANGSTROM             -1.16071706    -1.16099396    -1.16096370
0.00000593     0.13099548
 GY4 / ANGSTROM              0.94555581     0.94540528     0.94535313
-0.00002390     0.16605796
 GZ4 / ANGSTROM              0.54057577     0.54087054     0.54114890
-0.00003702     0.18377957
 GX5 / ANGSTROM              0.77328810     0.77343723     0.77349260
-0.00005218     0.26832758
 GY5 / ANGSTROM             -0.07039270    -0.07033205    -0.07026344
-0.00010154     0.34257830
 GZ5 / ANGSTROM             -0.04298658    -0.04263214    -0.04246058
-0.00003764     0.35515353
 GX6 / ANGSTROM              1.12895084     1.12884719     1.12868944
0.00003834     0.36909603
 GY6 / ANGSTROM              0.93144714     0.93102286     0.93083189
0.00006309     0.47979240
 GZ6 / ANGSTROM             -0.47986498    -0.48049195    -0.48101884
0.00004603     1.29338421
 GX7 / ANGSTROM              1.12893291     1.12887234     1.12859387
0.00001221     2.22421489
 GY7 / ANGSTROM              0.05461316     0.05430417     0.05419115
0.00003212     3.34027312
 GZ7 / ANGSTROM              1.04298082     1.04309652     1.04331281
-0.00005652     3.83148169
 GX8 / ANGSTROM              1.16403572     1.16448529     1.16454880
0.00000309     3.87694667
 GY8 / ANGSTROM             -0.93773397    -0.93734579    -0.93720255
0.00000540     4.28128592
 GZ8 / ANGSTROM             -0.54105671    -0.54105861    -0.54105256
0.00002935     4.69924574
 Convergence:                0.00000000  (line search)     0.00157508
0.00011456  (total)
 ? Error
 ? No convergence
 ? The problem occurs in Multi

 ERROR EXIT
 CURRENT STACK:      MAIN

I look forward for a to get positive solution of my problem.

Thank you in advance.

With regards,
Rudraditya.

-- 




*Rudraditya Sarkar(SRF Fellow)C/O Prof.Susanta MahapatraSchool Of
Chemistry,University Of HyderabadGachibowli-500046
(Telangana)Ph.No.+919959272807*
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