Abstract
Based on the formalism developed in a recent note, we have worked out a program for CI calculations in molecules. In the present note, the details of the program are discussed. The usefulness of the program has been illustrated using some calculations.
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References
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The ALCHEMY program was developed at the IBM Research Laboratory, San José, by Drs. P. S. Bagus, B. Liu, M. Yoshimine, A. D. McLean, and U. Wahlgren
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On leave from the Indian Institute of Technology, Bombay, India.
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Rettrap, S., Sarma, C.R. A new program for CI calculations in molecules. Theoret. Chim. Acta 46, 73–76 (1977). https://doi.org/10.1007/BF00551653
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DOI: https://doi.org/10.1007/BF00551653