A Program Package for Charge Density Research

The July 1992 Gordon conference on electron distribution and chemical bonding saw the launch of a project to develop a software package for determining electrostatic properties of molecules and crystals, and for topological analysis of their electron density distributions, from multipole models fitted to high resolution X-ray diffraction data. The objective is to incorporate features from the various programs in current use, principally POP, VALRAY, MOLLY and LSEXP, and associated properties programs such as MOLPROP and LSPROP, into a single new package. The user interface and documentation would be designed to make the technique accessible to a wider community.

P. Coppens, N. Hansen, T. Koritanszky and P. Mallinson propose to establish a post for a programming assistant to expedite the work. We are seeking contributions of $1,000 from academic institutions, or $2,500 from commercial organizations, to a fund for this purpose. A number of offers were made at the Gordon conference and subsequent ACA meeting. Subscribers would receive a copy of the final package, and subsequent updates if long-term funding can be secured. Founder-member subscriptions at the above rates are invited until the post is offered, possibly early in 1993, after which time the cost of membership of the project may be substantially higher. Scientific input from prospective users is invited.

Further information can be obtained from Paul Mallinson, Chem. Dept., U. of Glasgow, Glasgow G12 8QQ, UK. Tel.: 44 41 339 8855 Ext. 4409 or 4427; FAX 44 41 330 4888; e-mail: paul@chem1.gla.ac.uk