Ok,
I've added a comment to request access for you.
https://issues.sonatype.org/browse/OSSRH-3633?focusedCommentId=369327&page=com.atlassian.jira.plugin.system.issuetabpanels:comment-tabpanel#comment-369327
Nico
On Wed, Aug 24, 2016 at 11:12 AM, Spencer Bliven
wrote:
> I volunteer to push rel
If I understand Bob correctly, he’s looking for Jmol readable files. I’m not
aware of any such open file databases either.
While working of his web text at the University of Southern Maine, Tom Newton
used SPARTAN to create about 100 .spartan files for the text. I’m betting that
there are a lot
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
> Norte Dame, IN
>
> Sent
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:
iSpartan has something like that b
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 (Hartree
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 W
I mean a database of common organic compounds, with molecular orbitals.
Spartan files or Gaussian output -- that sort of thing.
--
___
Jmol-users mailing list
Jmol-users@lists.s
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
I volunteer to push releases to maven central. My OSS username is sbliven.
To authorize someone, I believe that it is sufficient to add a comment to
your OSS project ticket (https://issues.sonatype.org/browse/OSSRH-3633)
requesting access for the username.
-Spencer
On Tue, Aug 23, 2016 at 10:55
9 matches
Mail list logo
