[molpro-user] information

Balboa, Alex Dr. RDECOM alex.balboa at us.army.mil
Thu Aug 26 19:46:54 BST 2004

Dear Honorable Sir, 
I was wondering if one can possibly backward geometry optimize the
"isotopic" geometrical structure to give the "true" geometry of isotopic o18
water from the Molpro output (or any other generated Molpro output files
and/or keywords that need to be inserted to generate these files) with
Molpro. Or, to rephrase the question, can one generate a new Hessian from
new computed force constants and "correct" isotopic atomic radii after the
isotropic frequency calculations in Molpro. If Molpro is truly incapable of
determining isotopic geometric structures, do you know of any codes that
perform this types of calculations? 
Please feel free to contact me if you have questions. Thanks in advance. 
Alex Balboa 
U.S. Army Research, Development and Engineering Command 
CBR Filtration Team 
Tech Dir, ECBC 
Bldg E3549, Section C500, Cubicle 115 
5183 Blackhawk Road 
Aberdeen Proving Ground-Edgewood Area, MD 21010-5424 
Telephone: (410)436-5913 
DSN 584-5913 
FAX: (410)436-7695 
email: alex.balboa at us.army.mil 

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