Amsterdam Density Functional package (ADF) Seminar
Stanford University
Sept. 15, 2006

Amsterdam Density Functional package (ADF)
- a leading software package for quantum chemistry
research using Density Functional Theory (DFT)  2006 Release

Department of Chemistry, Stanford University
333 Campus Drive
Chemistry Gazebo
15 Sept 2006, 11am-2pm
Prof. Edward I. Solomon, Monroe E. Spaght Professor of Chemistry
Dr S.I. Gorelsky - gorelsky%stanford.edu
Chrissy Brown, PhD Candidate - cdbrown9%stanford.edu

Agenda

Introductions Prof. Solomon, Stanford University & Seascape

11am-12pm: Overview Seminar: Dr. Stan van Gisbergen, CEO, SCM Scientific
      updates on ADF. [Geared towards faculty etc. who are not
      necessarily users, but interested in learning about ADF,
      new features etc.]
 - Overview of ADF's capabilities in general (approx. 20 min)

 - Brief summary of new developments in ADF2006 (approx. 15 min)

 - Brief demonstration of the ADF-GUI (approx. 10min.)

 - Q&A session (approx. 10 min.)

12pm-1pm: Lunch [with Prof. Solomon]. FREE Pizza for all attendees

1-2pm: Demo/discussions: Dr. Stan van Gisbergen, CEO, SCM
      In depth, demo/discussion of new developments in the ADF package
      geared toward ADF users.
 - Details on ADF2006 developments and future plans
 - Examples with the ADF-GUI (demo)
 - Q&A session

About SCM/ADF ( http://www.scm.com ). Scientific Computing & Modelling
develops The Amsterdam Density Functional package (ADF) - a leading software
package for quantum chemistry research using Density Functional Theory (DFT).
SCM is a company spun off from the Baerends group in Amsterdam since 1995
for development of ADF. SCM operates from Vrije Universiteit, Theoretical
Chemistry, Amsterdam, The Netherlands.

Seascape ( http://www.seascapelearning.com ) represents SCM in California
and India. Seascape R&D Network enables organizations engaged in nanosciences,
materials, pharma, biotech and chemical research; to increase the
cost-effectiveness and innovation potential of their R&D by tapping into
scientific resources from India through contract research projects.


Strong points  of ADF:
many properties and environment models for almost any molecule
excels at transition metal and heavy element compounds.

ADF2006  Release:
- First release of BAND-GUI to set up and visualize results of periodic
  structure calculations

- ADF-GUI improvements: fragment support, easy building of inorganic
  compounds, QM/MM calculations on proteins, visualization of spin-orbit
  results

- Analytic second derivatives for fast and robust frequency calculations
  at the GGA level

- Hybrid functionals (such as B3LYP) supported during SCF

- Spin-orbit coupled TDDFT, frozen-density embedding, resonance Raman

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