[molpro-user] creating an xyz input file for molpro.

Neeraj Rai neerajrai at gmail.com
Tue Feb 14 20:22:50 GMT 2012


  The easiest way to generate xyz configuration is draw the molecule in a
program that provides a graphical user interface such as gaussview etc..
and then save the configuration in xyz format. The xyz format is rather
Say in the case of water you have 3 atoms

3 (number of atoms)

O  xcoord  ycoord zcoord  (element id and its xyz coordinates)
H  xcoord  ycoord zcoord
H  xcoord  ycoord zcoord

On Mon, Feb 13, 2012 at 11:31 PM, diwaker kumar <diwakerphysics at gmail.com>wrote:

> Dear molpro users,
>  I am a  beginner to the molpro software and after going through quick
> start molpro manual ,i am a not able to understand how we can give the
> input to molpro in cartesian coordinates  like it was given in the
> quick start manual( i.e 4.1 geometry specification)   example for
> formaldehyde  where the the input is in XYZ format. i would like to
> thank if any body can help me in understanding this input format.
> --
> thanks
> yours sincerely
> Diwaker
> Research Scholar
> School of Basic sciences
> Indian Institute of technology Mandi(H.P)
> +919459302529
> Email Id-:
> diwakerphysics at gmail.com
> diwakerphysics at yahoo.in
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