A: I want to examine the excitons, using the approach of http://pubs.acs.org/doi/abs/10.1021/jz200472a
to look at the spatial distribution of electron and hole. Thanks, Leonardo Jorge PhD Student, USP - Brazil Nanomol group http://nanomol.if.usp.br > Date: Wed, 21 Nov 2012 21:38:56 -0600 > From: Robert Hanson <[email protected]> > Subject: Re: [Jmol-users] Molecular Orbitals squaring > To: "[email protected]" > <[email protected]> > Message-ID: > <caf_yuvw6+_g0jtzeysjotunjvk-0ssk4v9waklrg573l2pj...@mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Q: What is the physical significance of sum of squares of orbitals? > Electron density would be the square of the sum, not the sum of the > squares. Right? > > Bob > > > On Wed, Nov 21, 2012 at 9:22 PM, Leonardo Matheus Marion Jorge < > [email protected]> wrote: > >> Dear Jmol users, >> >> Can you please help me? I need to plot the weighted sum of the squares of >> Molecular Orbitals from a Molden output file. >> >> The first problem I had is that the code I used didn't add a space between >> the "(Atoms)" and "(Angs)" keywords, and Jmol was expecting that space >> (Molden gave no error). After adding that space by hand, I could open the >> file without problem in Jmol, and start plotting. >> >> I could easily plot a linear combination of Molecular orbitals, and them >> use the "squared" keyword to square the sum. But the square of the sum is >> not the sum of the squares, and I really need the later... >> >> I know this probably isn't a feature already existent, and I started >> looking at the code to see where I should modify to have the molecular >> orbitals squared before they are summed. What I found is that the >> modification would probably be on the quantum/MOCalculation.java, but >> couldn't pinpoint exactly what or where I need to change. I saw that there >> is a variable there called isElectronDensity, would setting it to true do >> what I want? Where is that variable set? >> >> Thanks for your time, >> >> Leonardo Jorge >> PhD Student, Universidade de S?o Paulo, Brazil >> Nanomol group http://nanomol.if.usp.br >> >> ------------------------------------------------------------------------------ >> Monitor your physical, virtual and cloud infrastructure from a single >> web console. Get in-depth insight into apps, servers, databases, vmware, >> SAP, cloud infrastructure, etc. Download 30-day Free Trial. >> Pricing starts from $795 for 25 servers or applications! >> http://p.sf.net/sfu/zoho_dev2dev_nov >> _______________________________________________ >> Jmol-users mailing list >> [email protected] >> https://lists.sourceforge.net/lists/listinfo/jmol-users >> > > > > -- > Robert M. Hanson > Larson-Anderson Professor of Chemistry > Chair, Chemistry Department > St. Olaf College > Northfield, MN > http://www.stolaf.edu/people/hansonr > > > If nature does not answer first what we want, > it is better to take what answer we get. > > -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900 > -------------- next part -------------- > An HTML attachment was scrubbed... > > ------------------------------ > > ------------------------------------------------------------------------------ > Monitor your physical, virtual and cloud infrastructure from a single > web console. Get in-depth insight into apps, servers, databases, vmware, > SAP, cloud infrastructure, etc. Download 30-day Free Trial. > Pricing starts from $795 for 25 servers or applications! > http://p.sf.net/sfu/zoho_dev2dev_nov > > ------------------------------ > > _______________________________________________ > Jmol-users mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/jmol-users > > > End of Jmol-users Digest, Vol 78, Issue 43 > ****************************************** ------------------------------------------------------------------------------ Monitor your physical, virtual and cloud infrastructure from a single web console. Get in-depth insight into apps, servers, databases, vmware, SAP, cloud infrastructure, etc. Download 30-day Free Trial. Pricing starts from $795 for 25 servers or applications! http://p.sf.net/sfu/zoho_dev2dev_nov _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
