[molpro-user] Help with SLAPAF Program

[rossi at york.cuny.edu]

Hello Everyone:

Would you be able to provide me with a sample input file for the SLAPAF
program which incorporates the PRIMITIVE and CONSTRAINT commands.

I cannot get much of anything to work in this module of Molpro.

I would like to perform a relaxed potential energy surface in which two
opposite bonds of a molecule are fixed (constrained) but gradually
stretched in small increments and the remaining degrees of freedom are
optimized.

I thought this would be an excellent application for the SLAPAF module, but
it really hasn't turned out that way.

I tried using a Z-matrix approach and then restraining one of the internal
coordinates, but the Z-matrix isn't optimal when the molecule is stretched
and the ends begin to rotate.  I want the freedom that the SLAPAF could
potentially provide.

I really appreciate your guidance and advice.  Thank you.

Kind regards,

Angelo