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The primary objective of creating the CAESAR package was to make its programs menu-driven to such an extent that one can use the package to generate useful results even without extensive knowledge in crystallography, electronic structure theory and computer programming. Another objective was to make the running of its programs as real-time as possible. The CAESAR package can be a useful research tool for those who look for qualitative structure-property relationships to be tested and refined by further experiments. It can also be a useful teaching tool for undergraduate and graduate courses on molecular orbital theory, inorganic chemistry and solid state chemistry.

We discuss the strengths and weaknesses of extended Hückel electronic structure calculations in pages redirected by proper links beloe. We show how to install and run the CAESAR package and described the use of the crystal structure analysis and editing program. We summarize essential aspects of molecular and solid state electronic structure theories to provide the users with a clear picture about the kinds of computational results the programs of the CAESAR package produce. The use of the molecular orbital calculation and analysis programs is presented too, including electronic band structure calculation and analysis programs and the Fermi surface calculation and analysis programs as well as the electron density calculation and analysis programs. A number of examples are included Gallery to help the users acquire some feel as to how the CAESAR package can be employed in solving their own research problems. It is hoped that this website will serve as a useful source for the CAESAR package as well as a hands-on guide for learning how to think about structures and properties of molecules, solids and surfaces.

We would like to acknowledge those whose work we incorporated in producing the current CAESAR package by briefly tracing the important developments leading to the package. R. Hoffmann devised the extended Hückel method for molecular electronic structure calculations 1 and wrote the first program for such calculations.2 This program was improved by J. Howell, A. Rossi, D. Wallace and K. Haraki in R. Hoffmann’s laboratory.3 Based on this work, M.-H. Whangbo wrote the first extended Hückel program for electronic band structure calculations for solids at R. Hoffmann’s laboratory in 1976.4,5 This program was improved by T. Hughbanks, M. Kertesz, S. Wijeyesekera, C. Wilker and C. Zheng at R. Hoffmann’s laboratory.6-9 At M.-H. Whangbo’s laboratory M. Evain revised and reorganized the program further and added crystal structure analysis and Fermi surface calculation programs in 1987. A few of the programs revised by M. Evain were released to QCPE.10


1. Hoffmann, R., J. Chem. Phys. 1963, 39, 1397.
2. Hoffmann, R., QCPE 1964, 11, 30.
3. Howell, J.; Rossi, A.; Wallace, D.; Haraki, K.; Hoffmann, R., QCPE 1977, 11, 344.
4. Whangbo, M.-H.; Hoffmann, R., J. Am. Chem. Soc. 1978, 100, 6093.
5. Whangbo, M.-H.; Hoffmann, R.; Woodward, R. B., Proc. Roy. Soc., London, Ser. A, 1979, 366, 23.
6. Hughbanks, T.; Hoffmann, R. J. Am. Chem. Soc. 1983, 105, 3528.
7. Wiejeyesekera, S. D.; Hoffmann, R., Organometallics 1984, 3, 949. 8. Kertesz,M.; Hoffmann, R., J. Am. Chem. Soc. 1984, 106, 3453. 9. Hoffmann, R.; Zheng, C., J. Phys. Chem. 1985, 89, 4175. 10. Whangbo, M.-H.; Evain, M.; Hughbanks, T.; Kertesz, M.; Wijeyesekera, S.; Wilker, C.; Zheng, C.; Hoffmann, R., QCPE 1987, 11, 571.

CAESAR Version 1.0 : Crystal And Electronic Structure AnalyseR
Description | Download | Updates

CAESAR Version 2.0 : Crystal And Electronic Structure AnalyseR
Description | Download | Updates

SAMOA 1.0 :Structure And Molecular Orbital Analyser
Description | Download | Updates

XT Pro : Magnetic Susceptibility Fitting
Description | Download | Updates

JFinder : Finding Spin Exchange Paths
Description | Download | Updates


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