From owner-chemistry@ccl.net Wed Oct 2 08:21:00 2013 From: "Adebayo A Adeniyi ade4krist-$-gmail.com" To: CCL Subject: CCL:G: Need help on how to compute the Potential Energy Distribution (PED) Message-Id: <-49215-131002065557-7126-KsttmiQBLdZdkOa1XYrpHw%x%server.ccl.net> X-Original-From: "Adebayo A Adeniyi" Date: Wed, 2 Oct 2013 06:55:56 -0400 Sent to CCL by: "Adebayo A Adeniyi" [ade4krist---gmail.com] Dear All, Greetings. I wish to compute the PED but all the free available software like VEDA4f could not read my G03 input file; the PULLARC could not produce the .arch needed by GAR2PED. To use Firefly Gamess output also with VIBCA is a problem as FCONV refuse to generate the input from the Gamess output. Has anybody out there been able to successfully compute PED with any of these packages or any other known package? Thanks. Adebayo Adeniyi Chemistry Deparment, University of Fort Hare, Alice South Africa ade4krist++gmail.com From owner-chemistry@ccl.net Wed Oct 2 12:50:00 2013 From: "Jan Halborg Jensen jhjensen**chem.ku.dk" To: CCL Subject: CCL: Computational Chemistry Highlights: September issue Message-Id: <-49216-131002085147-3324-cAxdac+z2cmC44+ppphDfg/a\server.ccl.net> X-Original-From: Jan Halborg Jensen Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_9CA34DEC05C44A17A96047C628716E39kudk_" Date: Wed, 2 Oct 2013 12:51:34 +0000 MIME-Version: 1.0 Sent to CCL by: Jan Halborg Jensen [jhjensen/./chem.ku.dk] --_000_9CA34DEC05C44A17A96047C628716E39kudk_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable The September issue of Computational Chemistry Highlights is out. CCH is an overlay journal tha= t identifies the most important papers in computational and theoretical che= mistry published in the last 1-2 years. CCH is not affiliated with any publ= isher: it is a free resource run by scientists for scientists. You can read= more about it here. Table of content for this issue features contributions from CCH editor Stev= en Bachrach: Are Bond Critical Points Really Critical for Hydrogen Bonding Crystal Structure Determination of the Nonclassical 2-Norbornyl Cation Synthesis, Structural Analysis, and Properties of [8]Circulenes Interested in more? There are many ways to subscribe to CCH updates. =3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D= -=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D Jan H. Jensen Professor Department of Chemistry jhjensen#,#chem.ku.dk **= NEW** University of Copenhagen Phone: +45 35 32 02 39 Universitetsparken 5 FAX: +45 35 32 02 14 2100 Copenhagen Denmark http://tinyurl.com/jhjensen http://molecularmodelingbasics.blogspot.com http://proteinsandwavefunctions.blogspot.com/ http://compchemhighlights.org: A new kind of chemistry journal =3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D= -=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D --_000_9CA34DEC05C44A17A96047C628716E39kudk_ Content-Type: text/html; charset="us-ascii" Content-ID: Content-Transfer-Encoding: quoted-printable
The Sept= ember issue of Computational Chemistry Highlights is out.

CCH is a= n overlay jou= rnal that identifies the most important papers in computational an= d theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any publisher: it is a free resource= run by scientists for scientists. You can read more about it here.

Table of= content for this issue features contributions from CCH editor Steven Bachr= ach:

Are Bond Critical Points Really Critical for Hydrogen Bonding<= /div>

=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D= -=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D
Jan H. Jensen <= /span>Professor
Department of Chemistry jhjensen#,#chem.ku.dk  **NEW*= * 
University of Copenhagen Phone: +45 35 32 02 39
Universitetsparken 5 FAX:   +45 35 32 02 14
2100 Copenhagen= Denmark
http://tinyurl.com/jhjensen
http://molecularmodelingbasics.blogspot.com
http://proteinsandwavefunctions.blogspot.com/ <= br class=3D""> http://compchemhighlights.org: A new kind of chemistry journal
=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D= -=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D-=3D



= --_000_9CA34DEC05C44A17A96047C628716E39kudk_-- From owner-chemistry@ccl.net Wed Oct 2 19:50:00 2013 From: "Peter D Jarowski p.d.jarowski---surrey.ac.uk" To: CCL Subject: CCL:G: CIS Excited State Orbitals and occupancy in Gaussian Message-Id: <-49217-131002193418-17384-vSfTViHTDGzPM0xQU1lIRg||server.ccl.net> X-Original-From: "Peter D Jarowski" Date: Wed, 2 Oct 2013 19:34:17 -0400 Sent to CCL by: "Peter D Jarowski" [p.d.jarowski__surrey.ac.uk] Hi CCLers: I am trying to do some state energy level diagrams for a metal complex and its excimer. In order to do this I need the ground and first excited triplet orbital energy levels of the molecule and its dimer. I have optimized both systems in both states with TD MO6HF. However, TD does not provide an excited state wave function with orbital energy levels. Thus, I am following up with single point CIS and CIS(D) calculations, which I see can be used to build excited state molecular orbitals and possibly occupancies. However, I have not been able to find any instruction on how to do this in Gaussian. As it stands now the calculation gives me transition energies an then prints the ground state wave function. This happens whether I select a root or not (root=X). I suppose there is a trick with the pop keyword. Does anyone have experience with this out there? Best, Peter