[molpro-user] attempting to define a jacobi coordinate system: zmat error
mario
tacconi at caspur.it
Mon May 2 11:49:14 BST 2005
Dear Molpro users,
I'm very new in molpro way-of-life ( I started to use it some days ago
). I'm trying to define a jacobi coordinate system for the NH-He
molecular system using a zmat like this:
geometry={ang,z; ! distance in angstrom, force planar geometry
q1; ! dummy center in the center of mass (CM) of NH molecule
n,q1,rn;
h,q1,rh,n,180;
he,q1,rhe,n,theta(i),h,0,0}
rnh=1.0803
rhe=4.000
theta=[0.00,10.00,30.00]
rn=rnh*1/16
rh=rnh*15/16
for the sake of clarity, the jacobi coordinate for the generic
molecular AB-X system is:
(r,R,theta), where :
r is the AB bond distance,
R is the distance of X from the AB CM,
theta is the angle defined by X,CM and B.
Now, the problem: Molpro make the calculation for theta=0 value and give
me an error after the z-matrix parsing if theta != 0. Sure, there is a
problem with my z-matrix but I don't know where is it.
An output file that figures out the error is attached. Please, note also
that you can find an input example with a very similar z-matrix in the
Molpro user manual (p. 71) which is affected by the same problem.
Any advices are welcome,
Best wishes,
Mario Tacconi
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