CCL: conversion cart. normal modes and internal coordinates

 Sent to CCL by: Jan Sielk [sielk-#-phc.uni-kiel.de]
 Hello CCL users!
 I have the following problem:
 I want to perform a quantum dynamics calculation with a molecule in
 internal coordinates (Z-matrix).
 Also, I obtain normal mode coordinates (let's call them
 normal_modes_xyz) with respect to the molecule in standard oriented
 cart. coordinates (call them Ref_xyz) by running a frequency calculation
 (using e.g. molpro).
 What I need now (for some reason) is as follows:
 As I change the geometry of the molecule in internal coordinates (e.g.
 scaning an angle), I want to express this new geometry (named
 aim_geo_zmat) as normal mode deflection. In other words, I want to know
 how much I need to stretch the different normal modes to obtain my aimed
 (internal coordinates) geometry. This means determine the vector "n"
 in
 the following equation:
 Ref_xyz + n * normal_modes_xyz = new_geo_xyz
 where new_geo_xyz should be equal (after conversion to a defined
 Z-matrix) to aim_geo_zmat.
 Does anybody know how to get the right deflection vector "n"?
 Thanks in advance!
 Jan
 ---------------------------------------------------
 Jan Sielk, Dipl. Chem., PhD candidate
 Kiel University
 Institute for Physical Chemistry
 Theoretical Chemistry
 email: sielk]*[phc.uni-kiel.de
 homepage: http://ravel.phc.uni-kiel.de
 phone: +49 431 880-1759
 fax: +49 431 880-1758
 mailing address:
 Olshausenstr. 40
 D-24098 Kiel, Germany
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