Posted by Valera on October 02, 2014 at 12:49:59:
In Reply to: Orientation of the molecule posted by Evgeniy on October 02, 2014 at 12:22:12:
If I make an input:
&gateway
coord
2
H 10 0 0
H 10 1 0
The output clearly say that coordinates are:
Center Label x y z
1 H1 0.000000 -0.500000 0.000000
2 H1 0.000000 0.500000 0.000000
and this geometry is used in the calculations.
If you would like to keep the molecule as you set it up: use keyword NOMOVE in gateway.