Recently I have been having some trouble with my linear transit calculations and I was hoping that someone could help me out. The problem is as follows:
I am running calculations on a cluster, in which some of the dihedrals have been frozen. Now, after I run a linear transit on that system, I end up with it optimizing every parameter, including the Linear Transit parameter. So, instead of giving me a reliable energy curve the linear transit gives me a collection of minima. Included below are the relevant parts of the input file. Any help is greatly appreciated.

J. van Gestel

 ATOMS ZMATRIX
   XX 0 0 0 0 0 0
   XX 1 0 0 2 0 0
   O 2 1 0 na nf 0
   O 2 1 3 na nf nl
   O 2 1 3 na nf nm
   O 2 1 3 na nf nn
   H 5 2 1 nv nw nz
   H 4 2 1 th nw2 nz2
   Si 2 1 3 nb ng no
   Al 2 1 9 nt nu np
   Al 2 1 9 nt nu nq
   Si 2 1 9 nb ng nr
   O 9 2 1 nc nh ns
   O 9 13 1 nd ni ns
   O 10 2 1 nc nh ns
   O 10 15 1 nd ni ns
   O 11 2 1 nc nh ns
   O 11 17 1 nd ni ns
   O 12 2 1 nc nh ns
   O 12 19 1 nd ni ns
   H 13 9 1 ne nj 180
   H 14 9 1 ne nj 180
   H 15 10 1 ne nj 180
   H 16 10 1 ne nj 180
   H 17 11 1 ne nj 180
   H 18 11 1 ne nj 180
   H 19 12 1 ne nj 180
   H 20 12 1 ne nj 180
   Pd 2 3 1 pa pb pc
  END

   GEOVAR
   na 2.098660
   nb 2.551321
   nc 1.699484
   nd 1.708182
   ne 0.975875
   nf 109.993672
   ng 114.444401
   nh 127.163042
   ni 118.745352
   nj 116.744465
   nl -91.692397
   nm 88.307603
   nn 180
   no 42.170691
   np -85.776345
   nq 94.223655
   nr 180
   ns -178.819172
   nt 2.772289
   nu 116.808404
   nv 0.992111
   nw 98.927425
   nw2 98
   nz 2.818886
   nz2 0
   pa 1.195211
   pb 109.993672
   pc 0
   th 0.75 2.75
   END

  SYMMETRY NOSYM
  GEOMETRY
    optim selected
    lineartransit 10
    iterations 50
    converge grad=3e-2, rad=3e-2, angle=2
   END
Received on 1999-04-13 10:55:27