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 São 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
