Hi,
I tried subscribing to the mailing list but I do not understand the
instructions as they are in a language unfamiliar to me. Sorry.
I would like to construct Zmatrix block for four molecules of HBr. I
would like the HBr to be a rigid unit but allow the four HBr
molecules to rotate and move relative to each other until total
relaxation results in the ground state. I was wondering if the
following Zmatrix is OK, particularly the last three numbers:
%block Zmatrix
molecule_cartesian
2 0 0 0 2.687233 0.848501 2.400947 1 1 1
1 1 0 0 1.024356 2.152052 -1.704391 1 1 1
molecule_cartesian
2 0 0 0 0.608793 2.751462 2.400947 1 1 1
1 1 0 0 1.024356 2.152052 -0.657193 1 1 1
molecule_cartesian
2 0 0 0 -2.078440 1.902961 2.400947 1 1 1
1 1 0 0 1.024356 2.152052 0.390004 1 1 1
molecule_cartesian
2 0 0 0 8.892767 -0.848501 2.400947 1 1 1
1 1 0 0 1.024356 2.152052 1.437202 1 1 1
%endblock Zmatrix
I use three 1's at the end of each line to allow all coordinates to
change.
Will this Zmatrix do the job?
Thank you,
Vahid Askarpour
