IUCr Commission CSMD

Charge, Spin and Momentum Densities

Chairman: Prof. Mark Spackman (Australia)

Chemistry, University of New England

Armidale, NSW 2351, Australia

Telephone: +61-2-6773 2722

Fax: +61-2-6773 3268

E-mail: mspackma@metz.une.edu.au

General Information

This Commission of the International Union of Crystallography focuses on experimental and theoretical work on charge spin and momentum densities. The aim is to combine experimental techniques, theory and computations to come to a coherent understanding of electronic charge, spin and momentum densities in atoms, molecules and condensed matter. The Commission usually meets at the

• IUCr Congress and General Assembly,
• Sagamore conference, and the
• Gordon Research Conference on "Electron Distributions and Chemical Bonding"

which are held in consecutive years, and on a three-year cycle.

Commission members and consultants

Recent charge density publications

Forthcoming conferences and workshops

• Gordon Research Conference 2001

GRC on Electron Distributions and Chemical Bonding (Mount Holyoke College, MA. 8-13 July, 2001)
For details, contact the Co-Chairs: Claude Lecomte and John Spence

• IXS2001

International Conference on Inelastic X-ray Scattering (Haikko, Finland, 22-26 August 2001)

• IUCr Congress & General Assembly 2002

IUCr XIX (Jerusalem, Israel. 6-15 August, 2002)

Recently held conferences and workshops

• Gordon Research Conference on Electron Distributions and Chemical Bonding (August 30 - September 4, 1998, Oxford, UK)

• 18th IUCr Congress & General Assembly (4-13 August, 1999, Glasgow, Scotland)

• Sagamore XIII (3-9 September 2000, Stare Jablonki, Poland)

Projects

• Density Matrix (Wolf Weyrich )
• Fermiology (Arun Bansil )
• Maximum Entropy Method MEM (Makoto Sakata )
• Multipole Refinement (Claude Lecomte ) and Topological Analysis (Vladimir Tsirelson )
• CIF Dictionary for Electron Distributions (Paul Mallinson )

Reports

• Minutes of Commission meeting, Seattle (16 August 1996)
• First European Charge Density Meeting, Nancy, France (14-16 November 1996)
• 1996 Triennial Report for Acta Cryst.
• Minutes of Commission meeting, Saskatchewan, Canada, (28 July 1997)
• Minutes of Commission meeting, Oxford, UK (3 September 1998)
• Minutes of Commission meeting, Glasgow, UK (8 August 1999)
• 1999 Triennial Report for Acta Cryst.
• Minutes of Commission meeting, Stare Jablonki, Poland (7 September 2000)

Links to other relevant www-pages

• International Union of Crystallography (IUCr)
• Crystallography World Wide
• Positron Group at University of Geneva

Computer programs (Software)

• XD Multipole Refinement Program (E-mail: Tibor Koritsanszky )
• WIEN97 A full-potential linearized augmented plane wave (LAPW) package for calculating crystal properties
• MEED A program package for electron density distribution calculation by the maximum entropy method (E-mail: Makoto Sakata )
• CRYSTAL98 Electronic structure of periodic systems (Hartree-Fock and DFT)
• GAMESS General ab initio quantum chemistry package