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.