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 #*at*# uk.ac (BITnet), scsupham #*at*#
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 #*at*# uk.ac (BITnet), scsupham #*at*#
rdg.susssys1 (Janet)
Voice: +44 734 875123 x7441 (day), Fax: +44 734 311610