Posted by Evgeniy on October 02, 2014 at 14:32:15:
In Reply to: Re: Orientation of the molecule posted by Valera on October 02, 2014 at 12:49:59:
Dear Valera!
Thanks for your response.
I see that it works with gateway.
But it seems to be different if one specifies the geometry
in the seward section. I mean:
&seward
Basis set
H....... / inline
.... some basis
H1 10 0 0
H2 10 1 0
End of basis
The output then gives:
Center Label x y z
1 H1 10.000000 0.000000 0.000000
2 H2 10.000000 1.000000 0.000000
So, seward does not reorient the molecule to put the origin in the center of mass.
Is that right?
Best regards,
Evgeniy
: 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.