Z Matrix/ orientation questions - different results G98 vs MOLPRO

Jim Kress jimkress at kressworks.org
Fri Dec 5 21:23:23 GMT 2003


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 G98W (using nosymm to force no reorientation) that z-matrix yields the
following Cartesian coordinates:

                         Z-Matrix orientation:
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1         14             0        0.000000    0.000000    0.000000
    2         14             0        0.000000    0.000000    2.211026
    3         14             0        1.914777    0.000000   -1.105497


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

ignore the inconsistency between (bohr and angstroms) but note that MOLPRO
forces the 3rd atom to be on the Y axis while G98W puts it on the X axis.

How do I get MOLPRO to generate the same Cartesian coordinates as G98W?  I
tried planexz with no success.

Thanks.

Jim





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