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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