Posted by Dongwen Zhang on December 28, 2013 at 02:24:53:
I used the z-matrix in the optimization.
End of basis
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:
b1 = Bond X1 C2
b2 = Bond S3 X1
b3 = Bond S3(x) X1
a = 1.0 b2 + 1.0 b3
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.
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