From scsupham@reading.ac.uk Wed Jan 13 06:04:46 1993
From: scsupham@reading.ac.uk
Date: Wed, 13 Jan 93 10:37:32 GMT
Message-Id: <26522.9301131037@scsscsc3>
To: chemistry@ccl.net
Subject: Cartesian vs Internal coordinates

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Dear All,
        I have always assumed that given the same starting geometry any
program that has a choice as to how one enters it should (in the end)
produce the same optimised final geometry. Is this true or false ?
Without wishing to embarasses anyone I have at least one program 
genearally available where different final geometries are obtained.

Any comments (apart form use internal coordinates) ?

 john upham 


John Upham, Dept. of Chemistry, University of Reading, Berks., RG6 2AD, UK.
Email: scsupham%susssys1.rdg.ac.uk@uk.ac (BITnet), scsupham@rdg.susssys1 (Janet)
Voice:   +44 734 875123 x7441 (day), Fax: +44 734 311610
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John Upham, Dept. of Chemistry, University of Reading, Berks., RG6 2AD, UK.
Email: scsupham%susssys1.rdg.ac.uk@uk.ac (BITnet), scsupham@rdg.susssys1 (Janet)
Voice:   +44 734 875123 x7441 (day), Fax: +44 734 311610