Chimie Théorique » Opt'n Path

 &path

  nat=3, ! Number of atoms

  ngeomi=3, ! Number of initial geometries

  ngeomf=16,  !Number of geometries along the path

  OptReac=.F., ! Do you want to optimize the reactants ?

  OptProd=F,  ! Don't optimize the products

  Align=T, ! Do not align the molecules when interpolating geometries

  EReac=0.04937470, ! Energy of the reactant, because it is not calculated

  EProd=0.07780150,  ! As we don't optimize products, we can give their energy

  FFrozen=F,  ! Some atoms  are frozen. See FrozenList.

  PathOnly=.F.,  ! do NOT stop after generating the first path

  AutoCart=F, ! Determine automatically atom described in cartesian.

  HUpdate="MS", ! Use Murtagh-Sargent update for the Hessian matrix

  PathName="Test_Gaussian",  ! Geometries along the path store in 'Test_Gaussian.XXX'

  prog="gaussian",  ! Use Gaussian to get E and forces.

  ProgExe="g09", ! Use g09 for Gaussian executable

  coord='zmat',  ! we use mixed coordinates

  maxcyc=50, ! Launch 50 iterations

  IReparam=5, ! re-distribution of points along the path every 5 iterations

  ISpline=500, ! Start using spline interpolation at iteration   500 (ie no spline !)

  SMax=0.02   ! Max displacement will be 0.02 a.u.

/

 3

HCN: E= 0.04937470

 H     0.0000     0.0000     0.0340

 C     0.0000     0.0000     1.1030

 N     0.0000     0.0000     2.2631

 3

    TS

 H     0.0000     1.1000     1.1030

 C     0.0000     0.0000     1.1030

 N     0.0000     0.0000     2.2631

 3

 Energy :      0.07780150

 H     0.000000     0.000000     2.187629

 C     0.000000     0.000000     0.04206

 N     0.000000     0.000000     1.220411

%chk=Test

#P  AM1 FORCE

 HCN in AM1. Test Case

0,1

H 0.000000    0.000000    0.000000

C 0.000000    0.000000    1.000

N 0.000000    0.000000    3.00