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<P><FONT SIZE=2 FACE="Arial">Dear Honorable Sir,</FONT><FONT FACE="Times New Roman"><BR>
</FONT><FONT SIZE=2 FACE="Arial">I was wondering if one can possibly</FONT><FONT FACE="Times New Roman"> </FONT><FONT COLOR="#0000FF" FACE="Times New Roman">backward geometry optimize the "isotopic" geometrical structure to give the "true" geometry of isotopic o18 water from the</FONT><FONT FACE="Times New Roman"></FONT> <FONT SIZE=2 FACE="Arial">Molpro</FONT><FONT FACE="Times New Roman"> </FONT><FONT COLOR="#0000FF" FACE="Times New Roman">output (or any other generated</FONT><FONT FACE="Times New Roman"></FONT> <FONT SIZE=2 FACE="Arial">Molpro</FONT><FONT FACE="Times New Roman"> </FONT><FONT COLOR="#0000FF" FACE="Times New Roman">output files and/or keywords that need to be inserted to generate these files) with</FONT><FONT FACE="Times New Roman"></FONT> <FONT SIZE=2 FACE="Arial">Molpro</FONT><FONT COLOR="#0000FF" FACE="Times New Roman">. 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</FONT><FONT FACE="Times New Roman"></FONT> <FONT SIZE=2 FACE="Arial">Molpro</FONT><FONT COLOR="#0000FF" FACE="Times New Roman">. If</FONT><FONT FACE="Times New Roman"></FONT> <FONT SIZE=2 FACE="Arial">Molpro</FONT><FONT FACE="Times New Roman"> i</FONT><FONT COLOR="#0000FF" FACE="Times New Roman">s truly incapable of determining isotopic geometric structures, do you know of any codes that perform this types of calculations?</FONT><FONT FACE="Times New Roman"> </FONT></P>
<P><FONT SIZE=2 FACE="Arial">Please feel free to contact me if you have questions. Thanks in advance.</FONT><FONT FACE="Times New Roman"><BR>
</FONT><FONT SIZE=2 FACE="Arial">Sincerely,</FONT><FONT FACE="Times New Roman"><BR>
</FONT><FONT SIZE=2 FACE="Arial">Alex Balboa</FONT><FONT FACE="Times New Roman"><BR>
</FONT><FONT SIZE=2 FACE="Arial">Chemist</FONT><FONT FACE="Times New Roman"><BR>
</FONT><FONT SIZE=2 FACE="Arial">U.S. Army Research, Development and Engineering Command</FONT><FONT FACE="Times New Roman"><BR>
</FONT><FONT SIZE=2 FACE="Arial">CBR Filtration Team</FONT><BR>
<FONT SIZE=2 FACE="Arial">Tech Dir, ECBC</FONT><FONT FACE="Times New Roman"><BR>
</FONT><FONT SIZE=2 FACE="Arial">ATTN: AMSRD-ECB-RT-PF</FONT><FONT FACE="Times New Roman"><BR>
</FONT><FONT SIZE=2 FACE="Arial">Bldg E3549, Section C500, Cubicle 115</FONT><FONT FACE="Times New Roman"><BR>
</FONT><FONT SIZE=2 FACE="Arial">5183 Blackhawk Road</FONT><FONT FACE="Times New Roman"><BR>
</FONT><FONT SIZE=2 FACE="Arial">Aberdeen Proving Ground-Edgewood Area, MD 21010-5424</FONT><FONT FACE="Times New Roman"><BR>
</FONT><FONT SIZE=2 FACE="Arial">Telephone: (410)436-5913</FONT><FONT FACE="Times New Roman"><BR>
</FONT><FONT SIZE=2 FACE="Arial">DSN 584-5913</FONT><FONT FACE="Times New Roman"><BR>
</FONT><FONT SIZE=2 FACE="Arial">FAX: (410)436-7695</FONT><FONT FACE="Times New Roman"><BR>
</FONT><FONT SIZE=2 FACE="Arial">email: alex.balboa@us.army.mil</FONT><FONT FACE="Times New Roman"> </FONT>
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