"Electron Density Analysis, A Course in Crystallographic Computing"
the 24th and 25th of August, 2000
The aim of the course is to familiarize the "students" with the
PRACTICAL use of computer programs for analysing X-ray diffraction data
for single crystals in terms of the electron density distribution.
The participants are expected to be familiar with the basic methods
of crystal structure determination and structure refinement, but only to
have little or no experience with electron density studies.
The school will be centred on practical use of presently available
program packages. A few morning lectures will give the necessary background
for this. They will be kept relatively short, and will touch only briefly on
the foundation and future developments, since these subjects will be largely
treated at the ECM19 (Nancy) and Sagamore (Poland) meetings the same summer.
The participants will, during the afternoon sessions, have the opportunity
to test by themselves the importance of the problems which is presented
in the lectures.
The duration will be two full days with the following program:
DAY 1 Electron Density Distributions
Morning: Lectures (8.30 - 11.30)
- Modelling (general introduction) (1/2 H)
- Least Squares Method Refinements of Multipole Models (1 H)
- Maximum Entropy Methods (1 H)
Afternoon: Computing session (1.30 - 6.00)
The participants will have the choice between different program
packages: XD or MOLLY-Nancy, BUSTER and MEED. They may work
with data sets for Al2O3 (corundum), oxalic acid dihydrate,
or an organometallic compound. It may be considered that certain
of the participants would bring their own data.
DAY 2 Electron Density Functions, Topology and One-Electron Properties
Morning: Lectures (8.30 - 11.30)
- Electron Density Mapping (1/2 H)
- Topology of the Electron Density (1 H)
- Electrostatic Properties, Potentials and Interaction Energies (1 H)
Afternoon: Computing session (1.30 - 6.00)
Intended audience: Mainly PhD students and Post Docs.
In order to get the computing sessions to function, the number of parti-
cipants will be limited to 40. Ten tutors will be present to assist the
"students" during the computing sessions.
The language of the school is English.
The computing school will take place at :
Campus Victor Grignard - Falculte' des Sciences
Universite' Henri Poincare' - Nancy I
List of lecturers :
Mohammed Souhassou (Nancy)
