Subject: Barcelona, July 9th, Seminar on ADF Applications

From: Alicia Martinez-Puebla <[email-masked]>
Date: Thu, 11 Jun 1998 10:19:27 +0200 (MDT)

Seminar on ADF applications
                ---------------------------

              CESCA - Barcelona, July 9th 1998 
          (Centre for Supercomputation of Catalonia)

    This seminar is addressed to researchers and postgraduates who use
Quantum Chemistry tools as a help to their current research, and want to
have a closer look at the possibilities that the ADF program (Amsterdam
Density Functional) offers as a DFT implementation. 

 9:00- 9:50  Elementary concepts of chemical bonding and analysis tools
             in ADF
                  Prof. Evert J. Baerends (Vrije Universiteit, Amsterdam)

10:00-10:30  Differences between DFT implementation in Gaussian and ADF
             (wavefunction, numerical integration, charge analysis)
                  Dr. Miquel Sola (UdG)

10:30-11:00  Pause 

11:00-11:30  Metal-ligand bonding in mono- and dinuclear TM complexes
                  Prof. Evert J. Baerends (Vrije Universiteit, Amsterdam)

11:30-12:00  Brief discussion on parallelization and propierty evaluation
                  Prof. Evert J. Baerends (Vrije Universiteit, Amsterdam)

12:10-13:20  The experience of users (I)

                  Dr. Vicenc, Branchadell (UAB)
                  Dr. Miquel Sola (UdG) 

13:20-15:20  Lunch 

15:20-16:30  The experience of users (II)

                  Mr. Jordi Munyoz (URV)
                  Mr. Jordi Vazquez (UB)

16:30-18:30  Implementation of ADF at CESCA: hands-on 
                  Mrs. Alicia Martinez, Ms. Ingrid Barcena (CESCA)

Where:    Conference Room
          CESCA ('Annexus' Building)
          Gran Capita s/n
          08034 Barcelona (Spain)

Seats:    Limited to 40 

For more information please contact Ms. Clara Torreblanca 
(phone: 34-93-205 64 64, fax: 34-93-205 69 79, e-mail: [email-masked]) or 
consult the web page http://www.cesca.es/esp/formacion/congresos.html