Posted by Dongwen Zhang on December 28, 2013 at 02:24:53:

Hi,

I used the z-matrix in the optimization.

ZMAT

C.ANO-L...5s4p3d2f.

S.ANO-L...6s5p4d3f.

End of basis

X1

C2 1 $R

S3 1 0.91000000 2 90.000

END OF Z-MATRIX

In the module of SLAPAF, the internal coordinate was set as:

internal coordinates

b1 = Bond X1 C2

b2 = Bond S3 X1

b3 = Bond S3(x) X1

Vary

a = 1.0 b2 + 1.0 b3

Fix

b1

End of Internal

And there is something wrong,and output file gives:

-Relaxation will be done in user supplied internal coordinates.

--

*** ERROR IN SUBROUTINE DGEICD ***

THIS A SINGULAR MATRIX

Could anyone please show me the solution.

- Re: Z-matrix and SLAPAF
**Dongwen Zhang***11:39:55 12/29/13*(0)