Solntsev Pasha
solntsev@univ.kiev.ua
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.