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Hi Prabash, The procedure you want to use is correct. The Pulay coordinates are well suited for that purpose. You should only check whether the transformation to these coordinates works. You could also check the geometries with Molden, if they
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Hi Prabash,<br>
The procedure you want to use is correct. The Pulay coordinates are
well suited for that purpose. You should only check whether the
transformation to these coordinates works. You could also check the
geometries with Molden, if they are what is expected.<br>
Best regards, Hans<br>
<br>
On 8/4/2023 8:29 AM, prabhash mahata via Columbus wrote:
<blockquote type="cite">
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Hi , In columbus, what is the basic of difference of the use of
lic. pl and liic. x ? I am stretching one bond with
$COLUMBUS/lic. pl providing geom. ini and geom. last using this
option LIIC - TRANSFORMATION THROUGH PULAY INTERNAL
COORDINATES.
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<div
style="border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-variant-alternates:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:Calibri,Arial,Helvetica,sans-serif;font-kerning:inherit;font-feature-settings:inherit;margin:0px;padding:0px;vertical-align:baseline;color:black">Hi
,</div>
<div
style="border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-variant-alternates:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:Calibri,Arial,Helvetica,sans-serif;font-kerning:inherit;font-feature-settings:inherit;margin:0px;padding:0px;vertical-align:baseline;color:black">In
columbus, what is the basic of difference of the use of <a
href="https://urldefense.com/v3/__http://lic.pl__;!!KGKeukY!yoJXkLTaEhNOcbHWhn54PfN9Tk5UCxJ9yiYkWthpEwPoTc9OIiBH-vJeGyBXfBON8W812ZxFSQZ7jMR_MYapDu6NJ9h7$">lic.pl</a>
and liic.x ?</div>
<div
style="border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-variant-alternates:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:Calibri,Arial,Helvetica,sans-serif;font-kerning:inherit;font-feature-settings:inherit;margin:0px;padding:0px;vertical-align:baseline;color:black"><br
aria-hidden="true">
</div>
<div
style="border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-variant-alternates:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:Calibri,Arial,Helvetica,sans-serif;font-kerning:inherit;font-feature-settings:inherit;margin:0px;padding:0px;vertical-align:baseline;color:black">I
am stretching one bond with $COLUMBUS/<a
href="https://urldefense.com/v3/__http://lic.pl__;!!KGKeukY!yoJXkLTaEhNOcbHWhn54PfN9Tk5UCxJ9yiYkWthpEwPoTc9OIiBH-vJeGyBXfBON8W812ZxFSQZ7jMR_MYapDu6NJ9h7$">lic.pl</a>
providing geom.ini and geom.last using this option LIIC -
TRANSFORMATION THROUGH PULAY INTERNAL COORDINATES. Am I doing
correctly ?</div>
<div aria-hidden="true"
style="border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-variant-alternates:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:Calibri,Arial,Helvetica,sans-serif;font-kerning:inherit;font-feature-settings:inherit;margin:0px;padding:0px;vertical-align:baseline;color:black"> </div>
<div
style="border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-variant-alternates:inherit;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:Calibri,Arial,Helvetica,sans-serif;font-kerning:inherit;font-feature-settings:inherit;margin:0px;padding:0px;vertical-align:baseline;color:black">Thanks,
<div
style="border:0px;font:inherit;margin:0px;padding:0px;vertical-align:baseline;color:inherit">Prabhash</div>
</div>
<div>
<div dir="ltr" class="gmail_signature"
data-smartmail="gmail_signature">
<div dir="ltr">
<div dir="ltr"><font
style="background-color:rgb(255,255,255)"
face="georgia, serif" color="#0000ff"><b>Prabhash
Mahata</b></font>
<div><span style="font-family:georgia,serif">Department
of Chemistry</span><br>
</div>
<div><span style="font-family:georgia,serif">Johns
Hopkins University</span><br>
</div>
<div><font face="georgia, serif">Baltimore, MD, USA</font></div>
<div><font face="georgia, serif"><br>
</font></div>
<div><font face="georgia, serif"><img
src="https://ci3.googleusercontent.com/mail-sig/AIorK4wQkcwfF0JS7phNo6IBWpaIgRrmh-NtxpZFUBTAiiA_4C9SZUiiZaC8zHu3jLhDYBAe4tF0eos"
width="200" height="125"><br>
</font></div>
<div><br>
</div>
</div>
</div>
</div>
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<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
Columbus mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Columbus@lists.osc.edu">Columbus@lists.osc.edu</a>
<a class="moz-txt-link-freetext" href="https://lists.osu.edu/mailman/listinfo/columbus">https://lists.osu.edu/mailman/listinfo/columbus</a></pre>
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