For some years we have worked on creating a set of user-friendly programs for real-time
electronic structure analysis using the extended Hückel method. As shown by numerous studies in the
past three and a half decades, electronic structure calculations based on this semi-empirical method are
practical and useful in understanding how physical properties of molecules, solids and surfaces are
related to their geometrical structures. Studies of structure-property correlations based on any
electronic structure calculations require a detailed analysis of the geometrical structures of a molecule,
solid or surface under examination. Thus we have also worked on producing a user-friendly program
for real-time crystal structure analysis and editing. The program package CAESAR, written for
Personal Computers (PC’s), is a result of these efforts.
We would like to obtain feedback from the computational chemistry commuty. Please do not hasitate to contact us for any questions and suggestions. Thank you!