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<DIV dir=ltr align=left><SPAN class=967411322-11112005><FONT face=Arial
color=#0000ff size=2>Jeremy, </FONT></SPAN></DIV>
<DIV dir=ltr align=left><SPAN class=967411322-11112005><FONT face=Arial
color=#0000ff size=2></FONT></SPAN> </DIV>
<DIV dir=ltr align=left><SPAN class=967411322-11112005><FONT face=Arial
color=#0000ff size=2>You will face a problem when mass-weighting the calculated
hessian. You might use artificial masses for dummy atoms. You might want to look
at our paper, in which we dealt with this problem. </FONT></SPAN></DIV>
<DIV dir=ltr align=left><SPAN class=967411322-11112005><FONT face=Arial
color=#0000ff size=2></FONT></SPAN> </DIV>
<DIV dir=ltr align=left><SPAN class=967411322-11112005><FONT face=Arial><SPAN
style="FONT-SIZE: 10pt; LAYOUT-GRID-MODE: line; FONT-FAMILY: Times; mso-fareast-font-family: 'Times New Roman'; mso-bidi-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA">Int.
J. Quantum Chem., </SPAN><B style="mso-bidi-font-weight: normal"><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: Times; mso-fareast-font-family: 'Times New Roman'; mso-bidi-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA">80</SPAN></B><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: Times; mso-fareast-font-family: 'Times New Roman'; mso-bidi-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA">,
1024, (2000).</SPAN></FONT></SPAN></DIV>
<DIV dir=ltr align=left><SPAN class=967411322-11112005><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: Times; mso-fareast-font-family: 'Times New Roman'; mso-bidi-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"><FONT
face=Arial></FONT></SPAN></SPAN> </DIV>
<DIV dir=ltr align=left><SPAN class=967411322-11112005><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: Times; mso-fareast-font-family: 'Times New Roman'; mso-bidi-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"><FONT
face=Arial>Thanks, Maciek</FONT></SPAN></SPAN></DIV><BR>
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<FONT face=Tahoma size=2><B>From:</B> owner-molpro-user@molpro.chem.cf.ac.uk
[mailto:owner-molpro-user@molpro.chem.cf.ac.uk] <B>On Behalf Of </B>Jeremy
Merritt<BR><B>Sent:</B> Friday, November 11, 2005 12:34 PM<BR><B>To:</B>
molpro-user@molpro.net<BR><B>Subject:</B> [molpro-user] Calculating Frequencies
with dummy atoms<BR></FONT><BR></DIV>
<DIV></DIV>
<DIV><FONT face=Arial size=2>Is it possible to do a frequency calculation with
atoms dummied out?</FONT></DIV>
<DIV><FONT face=Arial size=2>For example when using additional bond
functions.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>I cant get the additional basis functions when I
put them on X or Q dummy atoms</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>I get the error:</FONT></DIV>
<DIV><FONT face=Arial size=2> Incrementing variable
CX by +/- 0.010 BOHR<BR> ILLEGAL DUMMY
ATOM: 5<BR> CURRENT STACK:
MAIN<BR></FONT></DIV>
<DIV><FONT face=Arial size=2>thanks</FONT></DIV>
<DIV><FONT face=Arial size=2> </DIV></FONT>
<DIV><FONT face=Arial size=2>___________________________<BR>Jeremy
Merritt<BR>Graduate Student, Roger Miller lab<BR>University of North
Carolina<BR>Chapel Hill</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial
size=2>Voice:919-962-1579<BR>Fax:919-843-6041</FONT></DIV></BODY></HTML>