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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/8589

Title: AB-INITIO HARTREE-FOCK SELF-CONSISTENT-FIELD CALCULATIONS - AN INDIGENOUS DEVELOPMENT OF COMPUTER-PROGRAMS
Authors: DATTA, SN
Issue Date: 1993
Publisher: INDIAN ACADEMY SCIENCES
Citation: PRAMANA-JOURNAL OF PHYSICS, 41(4), 345-362
Abstract: A set of indigenously developed computer programs for ab-initio Hartree-Fock calculations on both closed- and open-shell molecules have been described. These programs have been written for calculations using GTO basis sets. Integral formulae have been taken from Taketa et al [8]. Structures and functions of the programs have been discussed. These programs have been extensively tested. Molecular integrals over GTO basis sets have been chosen for tests and as numerical examples in this paper. Results of calculations using very accurate minimal bases have been given for methane. Time taken for these computations in a CDC Cyber 180/840 machine has been indicated. Trends in the calculations have also been illustrated by employing 4-gaussian expansions for the STO's and by varying the basis size for LiH and BH+.
URI: http://dx.doi.org/10.1007/BF02847399
http://dspace.library.iitb.ac.in/xmlui/handle/10054/8589
http://hdl.handle.net/10054/8589
ISSN: 0304-4289
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