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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!

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