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Hessian at MCSSCF level of theory.

Solntsev Pasha
solntsev@univ.kiev.ua


Hi all.

I am modeling reaction and i successfully did geometry optimization of one product. Then i started hessian job (directly after optimize and separately). But i don't know is it ok if initial mcscf wave function was converged but if we start hessian i can't converge it. Also, just to be sure, if we increase active space we also change energy. So we have to use same active space for all products. Am i right?

!My input file for hessian job:
$SYSTEM MWORDS=50 kdiag=0 fastf=.t. nojac=100  $END
$CONTRL RUNTYP=hessian wide=.t. inttyp=hondo
icut=11 itol=30 d5=.t. coord=cart exetyp=run  $end
! exra speed
$contrl  fstint=.t.  gencon=.t.   $END
$trans mptran=2 cuttrf=1d-13 dirtrf=.t. aoints=dup altpar=.t. mode=112  $end
$smp call64=.t. $end
$p2p p2p=.t. dlb=.t. xdlb=.t.  $end
! CASSCF(10,7) setup
$drt  group=c2 fors=.t. foci=.f. nmcc=17 ndoc=5 nval=2   $end  
$mcscf cistep=guga soscf=.t. fors=.t. acurcy=1d-7 engtol=1d-12 maxit=100  $end
$GUGEM pack2=.t. dirci=.t.   $end
$gugdia nstate=3   $end
$gugdm iroot=1  $end
$gugdm2 wstate(1)=1,-0  $end
! end CASSCF
$STATPT  OptTol=1e-6 NStep=500  $END
$CONTRL SCFTYP=mcscf $END
$CONTRL ICHARG=0  MULT=1 $END
$BASIS GBASIS=N311 NGAUSS=6 $END
$BASIS NDFUNC=1 NPFUNC=1 $END
$BASIS DIFFSP=.TRUE. $END
$force vibanl=.t.  $end
$guess guess=moread norb=180  $end
$moorth nostf=1 nozero=1 syms=1 symden=1 symvec=1  $end  
$SCF DIRSCF=.TRUE. FDIFF=.f. nconv=6 $END
$DATA
1,2-dihydrobenzene C2 CASSCF(4,4) opt 6-311+G(d,p) 2 states
CN 2

coord's
$end
$vec
...
$end

!Successfully converged mcscf wave function from hessian output file.

ITER    TOTAL ENERGY          DEL(E)    LAG.ASYMM.  SQCDF  MICIT   DAMP

  1    -231.910350443    -231.910350443  0.004028 5.456E-04  3   0.0000

    ----------START APPROXIMATE SECOND ORDER MCSCF----------

  2    -231.910397148      -0.000046704  0.000853 3.195E-05  1   0.0000

  3    -231.910410784      -0.000013636  0.000346 2.027E-05  1   0.0000

  4    -231.910413025      -0.000002242  0.000111 6.494E-06  1   0.0000

  5    -231.910413174      -0.000000148  0.000048 1.783E-05  1   0.0000

  6    -231.910413266      -0.000000092  0.000020 1.592E-05  1   0.0000

  7    -231.910413315      -0.000000049  0.000042 7.625E-05  1   0.0000

  8    -231.910413391      -0.000000075  0.000054 4.082E-05  1   0.0000

  9    -231.910413432      -0.000000041  0.000035 1.208E-05  1   0.0000

 10    -231.910413450      -0.000000019  0.000010 6.767E-07  1   0.0000

 11    -231.910413455      -0.000000005  0.000004 3.958E-07  1   0.0000

 12    -231.910413457      -0.000000002  0.000006 6.486E-07  1   0.0000

 13    -231.910413459      -0.000000002  0.000004 1.164E-06  1   0.0000

 14    -231.910413460      -0.000000001  0.000004 1.066E-06  1   0.0000

 15    -231.910413461      -0.000000001  0.000003 3.720E-07  1   0.0000

 16    -231.910413462      -0.000000001  0.000003 4.007E-08  1   0.0000

 17    -231.910413462       0.000000000  0.000001 8.824E-09  1   0.0000

 18    -231.910413462       0.000000000  0.000001 7.101E-09  1   0.0000

 19    -231.910413462       0.000000000  0.000001 1.065E-08  1   0.0000

 20    -231.910413462       0.000000000  0.000001 1.469E-08  1   0.0000

 21    -231.910413462       0.000000000  0.000000 8.684E-09  1   0.0000

 22    -231.910413462       0.000000000  0.000000 1.355E-09  1   0.0000

 23    -231.910413462       0.000000000  0.000000 2.482E-10  1   0.0000

 24    -231.910413462       0.000000000  0.000000 4.682E-10  1   0.0000


.....

1   ATOM  2

                                       -------------------

  COORD  1                             NUCLEAR COORDINATES

                                       -------------------

    VIB  1


......
ITER    TOTAL ENERGY          DEL(E)    LAG.ASYMM.  SQCDF  MICIT   DAMP

  1    -231.910393044    -231.910393044  0.001028 2.662E-04  1   0.0000

    ----------START APPROXIMATE SECOND ORDER MCSCF----------

  2    -231.910399828      -0.000006784  0.001005 5.698E-05  1   0.0000

  3    -231.910412914      -0.000013086  0.000208 2.861E-02  1   0.0000

  4    -231.911152998      -0.000740085  0.015799 2.468E-02  1   0.0000

  5    -231.910264540       0.000888458  0.009864 6.513E-04  1   0.0000

  6    -231.910406841      -0.000142301  0.000693 2.248E-04  1   0.0000

  7    -231.910415707      -0.000008865  0.000382 4.649E-03  1   0.0000

  8    -231.910491655      -0.000075948  0.001642 4.230E-03  1   0.0000

  9    -231.910403098       0.000088556  0.000862 2.063E-03  1   0.0000

 10    -231.910408186      -0.000005088  0.000881 2.834E-03  1   0.0000

 11    -231.910418249      -0.000010063  0.001596 2.828E-03  1   0.0000

 12    -231.910402900       0.000015349  0.001042 2.592E-03  1   0.0000

 13    -231.910412730      -0.000009830  0.001382 5.778E-02  1   0.0000

      SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX=    0.531671

 14    -231.910204792       0.000207938  0.009660 2.208E-01  1   0.0000

      SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX=    0.241842

 15    -231.910033535       0.000171257  0.014551 2.515E-01  1   0.0000

      SOSCF IS SCALING ROTATION ANGLE MATRIX, DXMAX=    0.216357

 16    -231.906707811       0.003325724  0.038135 2.061E-01  1   0.0000

 17    -231.909646890      -0.002939080  0.019429 6.125E-02  1   0.0000

 18    -231.910243241      -0.000596350  0.016248 3.060E-02  1   0.0000

 19    -231.909851285       0.000391956  0.023419 1.785E-02  1   0.0000

 20    -231.910065584      -0.000214299  0.019220 2.722E-03  1   0.0000

 21    -231.909929950       0.000135634  0.019800 1.285E-02  1   0.0000

 22    -231.910276407      -0.000346457  0.017552 6.407E-03  1   0.0000

 23    -231.910559158      -0.000282751  0.016592 1.548E-01  1   0.0000

 24    -231.909807670       0.000751488  0.009383 6.541E-02  1   0.0000

 25    -231.911820110      -0.002012439  0.009442 1.982E-01  1   0.0000

 26    -231.911160884       0.000659226  0.015096 1.086E-01  1   0.0000

 27    -231.912233780      -0.001072896  0.014496 1.587E-01  1   0.0000

 28    -231.912091155       0.000142624  0.009406 6.585E-02  1   0.0000


As you can see we have problem with wave function. May be i missed something in input file? I will be very appreciate for any help, advices, notes, recommendations related to reaction study at mcscf level of theory.

Best wishes,

Pavel.





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