Z Matrix/ orientation questions - different results G98 vs MOLPRO

[Matt Hodges]

>>>>> 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