ronaldchow / post-gaussian

Some FORTRAN programs were written to extract certain information from Gaussian output files or perform matrix transformation

mvhess.f

Transform a symmetric Hessian matrix to a lower triangular matrix

Real8 Hess(36,36) ndim = 36 Actually Hess should be declared as Hess(ndim,ndim) where ndim =3N (N = # of atoms), in this case, N=12, so ndim=36

WRITE (6, '(5E16.8)') (Hess(i,j), j=1,i) Use formatted write to limit the maximum matrix element in a row to be 5

getmep.f

modified from fu31-092.f to attempt to obtain the data in the VMEP section in the PolyRate output file There is also a shell script which aims to serve the same purpose but I don't know where it is.... The search subroutine is also copied from fu31-092.f

gethess.f , getgeom.f and getgrad.f

I forget what they do.....