ADF-LIST Archive: SCM Message Digest

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Date: Fri, 3 Mar 2006 07:00:00 +0100
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Dear adf-list,

As you requested, here is the latest digest of messages posted on SCM forums. Please come and join the discussion!

Forum: Announcements

Topic: SCM News: ADF at ACS Spring meeting, Atlanta, 26-30 March

Link	Post Time	Author	Message Excerpt
67	02 Mar 2006, 04:03 PM CET	Stan van Gisbergen	SCM News: ADF at ACS Spring meeting, Atlanta, 26-30 March Dr. Alexei Yakovlev will represent ADF in booths 537 and 539 at the upcoming ACS national spring meeting in Atlanta. Join our booth to learn more about the upcoming improvements in the ADF2006 version, including: * Fast, parallel analytic second derivatives at GGA level * Demo of improved modules for the ADF Graphical User Interface * Graphical user interface for periodic structure code BAND

Topic: SCM News: ADF reviewed in JACS and Nachrichten aus Chemie

Link	Post Time	Author	Message Excerpt
66	02 Mar 2006, 04:03 PM CET	Stan van Gisbergen	SCM News: ADF reviewed in JACS and Nachrichten aus Chemie, .. The Amsterdam Density Functional (ADF) program package has been reviewed in the Journal of the American Chemical Society (JACS). Mr. Bomble, a Ph.D. student in the group of Prof. Stanton at the University of Texas at Austin wrote the independent review without contacting SCM. The review can be accessed by those with a subscription to JACS J. Am. Chem. Soc.; 2006; ASAP Web Release Date: 14-Feb-2006; (Computer Software Review) DOI: 10.1021/ja0598311 A few weeks earlier, Dr. Anselm Horn had published a software note on ADF in the German national chemistry magazine "Nachrichten aus Chemie, Technik, und Labor" in the January 2006 issue.

Topic: SCM News: Dr. Philipsen joins SCM for BAND development

Link	Post Time	Author	Message Excerpt
65	02 Mar 2006, 10:03 AM CET	Stan van Gisbergen	Dr. Philipsen joins SCM for BAND development SCM is happy to announce a further extension of its scientific staff. Dr. Pier Philipsen has signed up with SCM for a full-time position starting March 1, 2006. His primary tasks will revolve around the BAND code for periodic DFT calculations. In addition to his own developments, Dr. Philipsen will cooperate with external BAND developers at various universities and also take care of support for BAND users. A first project will be the introduction of a graphical user interface for BAND, which is planned for the ADF2006 release later this year. This BAND-GUI will simplify the preparation of BAND input files and enable visualization of results of BAND calculations, with modules that are very similar to the current ADF-GUI modules. A number of other developments in BAND are ongoing. When these projects get closer to a date for general release, SCM will reveal further information. In general, we aim to strengthen the ties between ADF and BAND, and to extend the current strengths of the ADF code to periodic structures.

Forum: ADF

Link	Post Time	Author	Message Excerpt
68	02 Mar 2006, 04:03 PM CET	Stan van Gisbergen	About COSMO radii This is a follow-up on the last discussion on the ADF mailing list. The ADFinput module in the ADF-GUI uses radii that are based on Dr. Klamt's recommendations: 1.17 times the Bondi radii, or 1.30 for hydrogen. This is a different choice from what Dr. Swart recommended on the ADF-list, but resulting differences should be small. In the ADFinput module, these radii are set automatically, but can be overruled of course.

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Received on 2006-03-03 07:00:01