Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly

UNABLE TO GENERATE PRINCIPAL AXES,

Jonas Baltrusaitis
jonas-baltrusaitis@uiowa.edu

I am trying to perform simultaneous two-bond scan. For that I defined z-matrix. I am getting
UNABLE TO GENERATE PRINCIPAL AXES
after
YOUR FULLY SUBSTITUTED Z-MATRIX IS. See attached input.

Incidentally, how do I define Z-matrix with symmetry higher than c1? Specify every possible variable in z-matrix an then instead of
$data
Illustration of coordinate systems
C1

define, for example

$data
Illustration of coordinate systems
Cnv 2

or is it more involved than that?

This message contains the 7 kb attachment
[ Desktop_1.rar ]

[ Previous ] [ Next ] [ Index ]           Sat Sep 4 '10 5:00am
[ Reply ] [ Edit ] [ Delete ]           This message read 2818 times