From owner-chemistry@ccl.net Wed May 26 02:57:00 2010 From: "Soren Eustis soren.eustis:_:env.ethz.ch" To: CCL Subject: CCL: NBO and NTO Visualization Message-Id: <-41968-100526025233-28870-mJ7d7p2hgKOU2TRtdSQEOg/a\server.ccl.net> X-Original-From: Soren Eustis Content-type: multipart/alternative; boundary="B_3357708722_13318297" Date: Wed, 26 May 2010 08:52:00 +0200 Mime-version: 1.0 Sent to CCL by: Soren Eustis [soren.eustis+*+env.ethz.ch] > This message is in MIME format. Since your mail reader does not understand this format, some or all of this message may not be legible. --B_3357708722_13318297 Content-type: text/plain; charset="ISO-8859-1" Content-transfer-encoding: quoted-printable Can anyone tell me exactly how to handle the output from an NBO or NTO calculation? I am specifically looking to visualize the NBO from a .fchk file in GV5 or possible chemcraft.. Am I trying to visualize the density o= f all occupied orbitals? For the NTO, which orbital or density do I pick to visualize in order to se= e the =8Cparticle=B9 or the =8Chole=B9 as referenced in Miller, JCP, 118 (2003)? I have found a few good sites on NBO visualization, but none on NTO. The fact is that they are starting of at a point past where my knowledge begins= ! If anyone has the time and patience to walk me through this =AD I would be appreciative. It feels a bit like when I was learning C++ and very few people I asked for advice remembered what it was like to know nothing about C++. Thus, their advice sounded like something from a Klingon text. =20 --=20 Dr. Soren N. Eustis ETH =AD Zurich Institute for Biogeochemistry and Pollutant Dynamics Universitatstrasse 16 8092 Zurich +41 44 632 93 48 (office) +41 44 632 14 38 (fax) soren/./env.ethz.ch --B_3357708722_13318297 Content-type: text/html; charset="ISO-8859-1" Content-transfer-encoding: quoted-printable NBO and NTO Visualization Can anyone tell me exactly how to handle the output from an NBO or NTO cal= culation?  I am specifically looking to visualize the NBO from a .fchk = file in GV5 or possible chemcraft..  Am I trying to visualize the densi= ty of all occupied orbitals?  

For the NTO, which orbital or density do I pick to visualize in order to se= e the ‘particle’ or the ‘hole’ as referenced in Mill= er, JCP, 118 (2003)?  

I have found a few good sites on NBO visualization, but none on NTO.  = The fact is that they are starting of at a point past where my knowledge beg= ins!  

If anyone has the time and patience to walk me through this – I would= be appreciative.  It feels a bit like when I was learning C++ and very= few people I asked for advice remembered what it was like to know nothing a= bout C++.  Thus, their advice sounded like something from a Klingon tex= t.
 
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Dr. Soren N. Eustis
ETH – Zurich
Institute for Biogeochemistry and Pollutant Dynamics
Universitatstrasse 16
8092 Zurich

+41 44 632 93 48 (office)
+41 44 632 14 38 (fax)

soren/./env.ethz.ch
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