Vladimir A. Mironov
vladimir.a.mironov@gmail.com
I suppose that this keyword is a source of your problem. Try C1 instead.
On Sun Jun 5 '11 7:13am, Solntsev Pasha wrote
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>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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