https://sagacioushours.org.uk/wiki/index.php?action=history&feed=atom&title=Mod%3AHunt_Research_Group%2FNBO7 2026-05-28T14:01:36Z Revision history for this page on the wiki MediaWiki 1.34.2 https://sagacioushours.org.uk/wiki/index.php?title=Mod:Hunt_Research_Group/NBO7&diff=18888&oldid=prev 2024-12-12T20:52:18Z

<p><span dir="auto"><span class="autocomment">Running Population Analysis using NBO7 on the HPC</span></span></p> <table class="diff diff-contentalign-left" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #222; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #222; text-align: center;">Revision as of 20:52, 12 December 2024</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l2" >Line 2:</td> <td colspan="2" class="diff-lineno">Line 2:</td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>*An interface to NBO version 7 is provided in Gaussian16  </div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>*An interface to NBO version 7 is provided in Gaussian16  </div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>*To request a full Natural Bond Orbital analysis using NBO version 7, use '''NBO7''' instead of NBO</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>*To request a full Natural Bond Orbital analysis using NBO version 7, use '''NBO7''' instead of NBO</div></td></tr> <tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>*To <del class="diffchange diffchange-inline">produce </del>CHelpG charges and reproduce the dipole moment, <del class="diffchange diffchange-inline">add </del>the <del class="diffchange diffchange-inline">option </del>'''chelpg,dipole'''</div></td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>*To <ins class="diffchange diffchange-inline">generate </ins>CHelpG charges and reproduce the dipole moment, <ins class="diffchange diffchange-inline">include </ins>the <ins class="diffchange diffchange-inline">options </ins>'''chelpg,dipole'''</div></td></tr> <tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>*The keyword for population analysis would <del class="diffchange diffchange-inline">then </del>be  </div></td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>*The <ins class="diffchange diffchange-inline">corresponding </ins>keyword for population analysis would be  </div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>::'''pop=(full,nbo7,chelpg,dipole)'''</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>::'''pop=(full,nbo7,chelpg,dipole)'''</div></td></tr> </table>

Irelie https://sagacioushours.org.uk/wiki/index.php?title=Mod:Hunt_Research_Group/NBO7&diff=18887&oldid=prev 2024-12-12T20:50:25Z

<p><span dir="auto"><span class="autocomment">Running Population Analysis using NBO7 on the HPC</span></span></p> <table class="diff diff-contentalign-left" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #222; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #222; text-align: center;">Revision as of 20:50, 12 December 2024</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1" >Line 1:</td> <td colspan="2" class="diff-lineno">Line 1:</td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>=Running Population Analysis using NBO7 on the HPC=</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>=Running Population Analysis using NBO7 on the HPC=</div></td></tr> <tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del class="diffchange diffchange-inline">:</del>An interface to NBO version 7 is provided in Gaussian16  </div></td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline">*</ins>An interface to NBO version 7 is provided in Gaussian16  </div></td></tr> <tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del class="diffchange diffchange-inline">:</del>To request a full Natural Bond Orbital analysis using NBO version 7, use '''NBO7''' instead of NBO</div></td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline">*</ins>To request a full Natural Bond Orbital analysis using NBO version 7, use '''NBO7''' instead of NBO</div></td></tr> <tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del class="diffchange diffchange-inline">:</del>To produce CHelpG charges and reproduce the dipole moment, add the option '''chelpg,dipole'''</div></td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline">*</ins>To produce CHelpG charges and reproduce the dipole moment, add the option '''chelpg,dipole'''</div></td></tr> <tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del class="diffchange diffchange-inline">:</del>The keyword for population analysis would then be  </div></td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline">*</ins>The keyword for population analysis would then be  </div></td></tr> <tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>::'''pop=(full,nbo7,chelpg,dipole)'''</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>::'''pop=(full,nbo7,chelpg,dipole)'''</div></td></tr> </table>

Irelie https://sagacioushours.org.uk/wiki/index.php?title=Mod:Hunt_Research_Group/NBO7&diff=18886&oldid=prev 2024-12-12T20:49:56Z

<p>Created page with &quot;=Running Population Analysis using NBO7 on the HPC= :An interface to NBO version 7 is provided in Gaussian16 :To request a full Natural Bond Orbital analysis using NBO versio...&quot;</p> <p><b>New page</b></p><div>=Running Population Analysis using NBO7 on the HPC=<br /> :An interface to NBO version 7 is provided in Gaussian16 <br /> :To request a full Natural Bond Orbital analysis using NBO version 7, use '''NBO7''' instead of NBO<br /> :To produce CHelpG charges and reproduce the dipole moment, add the option '''chelpg,dipole'''<br /> :The keyword for population analysis would then be <br /> ::'''pop=(full,nbo7,chelpg,dipole)'''</div>

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