[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

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
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: NHHe_jac.out
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20050502/a054d8d1/attachment.ksh>

More information about the Molpro-user mailing list