Z Matrix/ orientation questions - different results G98 vs MOLPRO

[Jim Kress]

Thanks for the suggestion.

Jim

----- Original Message ----- 
From: "Matt Hodges" <matt at stchem.bham.ac.uk>
To: "Jim Kress" <jimkress at kressworks.org>
Cc: <molpro-user at molpro.net>
Sent: Saturday, December 06, 2003 4:29 AM
Subject: Re: Z Matrix/ orientation questions - different results G98 vs
MOLPRO


> >>>>> Jim Kress writes:
>
>  > I have a 3 atom molecule. The z-matrix specification is:
>  >  Si
>  >  Si,1,R2
>  >  Si,1,R3,2,A3
>
>  >  R2=2.2110264
>  >  R3=2.21099361
>  >  A3=120.00000169
>
> [...]
>
>  > In MOLPRO 2002.6 (using nosym and nooreint to force no
>  > reorientation) the identical z-matrix yields the following
>  > Cartesian coordinates:
>
>  >  ATOMIC COORDINATES
>  >
>  >  NR  ATOM    CHARGE       X              Y              Z
>  >
>  >    1  SI      4.00    0.000000000    0.000000000    0.000000000
>  >    2  SI      4.00    0.000000000    0.000000000    4.178234050
>  >    3  SI      4.00    0.000000000    3.618403106   -2.089086149
>
> [...]
>
>  > How do I get MOLPRO to generate the same Cartesian coordinates as
>  > G98W? I tried planexz with no success.
>
> One way to achieve this is to use a dummy atom in the geometry
> specification:
>
>     geometry={noorient
>     Si
>     Si,1,R2
>     X,1,R3,2,A3
>     Si,1,R3,2,A3,3,-90}
>
> -- 
> Dr. Matt Hodges
> School of Chemistry
> University of Birmingham
>