Re: [Jmol-users] Jmol-users Digest, Vol 123, Issue 4

It would be great if someone made one. On Wed, Aug 24, 2016 at 9:48 AM, J. Bays wrote: > Well Wavefunction has such a database, but it is not available to > non-Spartan users, as far as I know. > > J. Philip Bays > Emeritus Professor of Chemistry > Saint Mary's College >

Re: [Jmol-users] Jmol-users Digest, Vol 123, Issue 4

Well Wavefunction has such a database, but it is not available to non-Spartan users, as far as I know. J. Philip Bays Emeritus Professor of Chemistry Saint Mary's College Norte Dame, IN Sent from my iPad On Aug 24, 2016, at 10:39 AM, Jennifer L. Muzyka wrote:

Re: [Jmol-users] Jmol-users Digest, Vol 123, Issue 4

This is listed on the Wavefunction, Inc. web site ( https://www.wavefun.com/products/databases.html): Spartan Molecular Database (SMD), a collection of over 150,000 calculated structures and associated properties of molecules, each obtained from as many as ten different theoretical models

Re: [Jmol-users] Jmol-users Digest, Vol 123, Issue 4

iSpartan has something like that built into their app rather than calculating things on the fly. I’m not aware of any other database that has the information you’re looking for, Bob. Jennifer Jennifer Muzyka H.W. Stodghill Jr. and Adele H. Stodghill Professor of Chemistry Centre College 600

Re: [Jmol-users] Jmol-users Digest, Vol 123, Issue 4

I mean a database of common organic compounds, with molecular orbitals. Spartan files or Gaussian output -- that sort of thing. ​ -- ___ Jmol-users mailing list

Re: [Jmol-users] Jmol-users Digest, Vol 123, Issue 4

Bob, Do you mean in the Jmol development files or a more generic system? The benchmark database at NIST has computational results for some molecules using: http://cccbdb.nist.gov/ Or are you interested in the database of basis sets: https://bse.pnl.gov/bse/portal Or something else? Jonathan