From chemistry-request@ccl.net Tue Dec 30 12:39:57 2003 Received: from brass.metals.hope.edu (brass.metals.hope.edu [198.110.98.36]) by server.ccl.net (8.12.8/8.12.8) with SMTP id hBUHdPTD029186 for ; Tue, 30 Dec 2003 12:39:26 -0500 Received: from hope.edu ([198.110.98.17]) by brass.metals.hope.edu (SAVSMTP 3.1.1.32) with SMTP id M2003123012370830740 ; Tue, 30 Dec 2003 12:37:08 -0500 Received: from [198.110.101.2] (polik-.at.-hope.edu) by hope.edu; Tue, 30 Dec 2003 12:37:55 -0500 X-WM-Posted-At: hope.edu; Tue, 30 Dec 03 12:37:55 -0500 Message-Id: <5.2.0.9.2.20031230104516.00ba2790-.at.-webmail.hope.edu> X-Sender: polik-.at.-webmail.hope.edu (Unverified) X-Mailer: QUALCOMM Windows Eudora Version 5.2.0.9 Date: Tue, 30 Dec 2003 11:09:26 -0500 To: CHEMISTRY-.at.-ccl.net From: "William F. Polik" Subject: Re: CCL:localized orbitals continued Cc: avitals-.at.-chem.ch.huji.ac.il In-Reply-To: <1072774145.3ff13c01e68d7-.at.-webmail.huji.ac.il> Mime-Version: 1.0 Content-Type: multipart/alternative; boundary="=====================_1133699515==.ALT" X-Spam-Status: No, hits=0.8 required=7.0 tests=EMAIL_ATTRIBUTION,HTML_10_20,HTML_FONT_FACE_ODD, HTML_MESSAGE,IN_REP_TO version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) --=====================_1133699515==.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed Avital, At 03:49 AM 12/30/2003, you wrote: >I tried using gOpenMol, Molden, Molekel, ArgusLab and Gaussview in order to >draw LOCALIZED orbitals. All of these programs are great for drawing >MOLECULAR >orbitals, but how can I draw localized atomic orbitals, and view the >hybridization? If you are interested in viewing NATURAL orbitals, try WebMO (www.webmo.net). Using WebMO, you can view natural atomic orbitals (NAO's), natural hybrid orbitals (NHO's), and natural bonding orbitals (NBO's). Natural bonding orbitals are a canonical transformation of the traditional molecular orbitals that depict the orbitals as doubly-occupied bonds localized between pairs of atoms. They are pedagogically very useful, since the analysis procedure proceeds as atomic orbitals -> hybrid orbitals -> bonding orbitals which is just how most general and organic chemistry textbooks intuitively describe chemical bonding. WebMO is the only program that allows one to view the NAO's, NHO's, and NBO's of a chemical system. You can try it out for free as follows: 1. Log into the WebMO Working Demo, www.webmo.net/demo 2. Build a molecule and perform a geometry optimization calculation 3. View the result and use Gaussian to perform a natural orbital calculation on it 4. View the result and click "Help Viewing MO's" 5. Click the "MOViewer Setup program" link, download the MOViewer program, and install it on your PC 6. Click on any of the NAO's, NHO's, or NBO's to view the corresponding natural atomic, hybrid, or bonding orbitals Will Polik ================================ Dr. William F. Polik Hofma Professor of Chemistry Department of Chemistry Hope College 35 East 12th Street Holland, MI 49422-9000 USA polik-.at.-hope.edu http://www.chem.hope.edu/~polik tel: (616) 395-7639 fax: (616) 395-7118 ================================ --=====================_1133699515==.ALT Content-Type: text/html; charset="us-ascii" Avital,

At 03:49 AM 12/30/2003, you wrote:
I tried using gOpenMol, Molden, Molekel, ArgusLab and Gaussview in order to
draw LOCALIZED orbitals. All of these programs are great for drawing MOLECULAR
orbitals, but how can I draw localized atomic orbitals, and view the
hybridization?

If you are interested in viewing NATURAL orbitals, try WebMO (www.webmo.net).  Using WebMO, you can view natural atomic orbitals (NAO's), natural hybrid orbitals (NHO's), and natural bonding orbitals (NBO's).

Natural bonding orbitals are a canonical transformation of the traditional molecular orbitals that depict the orbitals as doubly-occupied bonds localized between pairs of atoms.  They are pedagogically very useful, since the analysis procedure proceeds as
    atomic orbitals -> hybrid orbitals -> bonding orbitals
which is just how most general and organic chemistry textbooks intuitively describe chemical bonding.

WebMO is the only program that allows one to view the NAO's, NHO's, and NBO's of a chemical system.  You can try it out for free as follows:
  1.  Log into the WebMO Working Demo, www.webmo.net/demo
  2.  Build a molecule and perform a geometry optimization calculation
  3.  View the result and use Gaussian to perform a natural orbital calculation on it
  4.  View the result and click "Help Viewing  MO's"
  5.  Click the "MOViewer Setup program" link, download the MOViewer program, and install it on your PC
  6.  Click on any of the NAO's, NHO's, or NBO's to view the corresponding natural atomic, hybrid, or bonding orbitals

Will Polik

================================
Dr. William F. Polik
Hofma Professor of Chemistry

Department of Chemistry
Hope College
35 East 12th Street
Holland, MI  49422-9000
USA

polik-.at.-hope.edu
http://www.chem.hope.edu/~polik
tel: (616) 395-7639
fax: (616) 395-7118
================================
 --=====================_1133699515==.ALT-- From chemistry-request@ccl.net Tue Dec 30 10:19:45 2003 Received: from mcfeely.geosc.psu.edu (mcfeely.geosc.psu.edu [128.118.174.147]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hBUFJETC027469 for ; Tue, 30 Dec 2003 10:19:14 -0500 Received: from obsidian (obsidian.geosc.psu.edu [128.118.174.75]) by mcfeely.geosc.psu.edu (Postfix) with ESMTP id 077904F590 for ; Tue, 30 Dec 2003 10:19:14 -0500 (EST) From: "Kideok Kwon" To: Subject: Potential energy distribution Date: Tue, 30 Dec 2003 10:19:17 -0500 Message-ID: <000001c3cee8$4a8f5db0$4bae7680@obsidian> MIME-Version: 1.0 Content-Type: multipart/related; boundary="----=_NextPart_000_0001_01C3CEBE.61B955B0" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook, Build 10.0.4510 Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 X-Spam-Status: No, hits=0.6 required=7.0 tests=HTML_50_60,HTML_MESSAGE version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) This is a multi-part message in MIME format. ------=_NextPart_000_0001_01C3CEBE.61B955B0 Content-Type: multipart/alternative; boundary="----=_NextPart_001_0002_01C3CEBE.61BBC6B0" ------=_NextPart_001_0002_01C3CEBE.61BBC6B0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear CClers: Could someone know any code or program to calculate potential energy distribution from frequency calculation? Thanks in advance, Happy New Year!!! ------=_NextPart_001_0002_01C3CEBE.61BBC6B0 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Message

Dear CClers:
 
Could someone know any code or = program to=20 calculate potential energy distribution from frequency = calculation?
 
Thanks in advance,
Happy New Year!!!
 

 

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