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Computation of Molecular Properties and Structure

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2 Author(s)
McLean, A.D. ; IBM Research Laboratory, San Jose, California, USA ; Yoshimine, M.

A discussion of general-purpose computer programs in theoretical chemistry is given, followed by a description of the procedures adopted in one such program written by the authors. Specific details on the use of the program for computing molecular wave functions and properties for closed-shell linear molecules are presented. The details of a method for computing the axial components of the static electric polarizability and shielding factor tensors are given. A “Table of Linear Molecule Wave Functions” is available, on request to the authors, as a supplement to the paper. This tabulation was made with the program described in the paper and is the most extensive compilation of molecular wave functions currently available.

Note: The Institute of Electrical and Electronics Engineers, Incorporated is distributing this Article with permission of the International Business Machines Corporation (IBM) who is the exclusive owner. The recipient of this Article may not assign, sublicense, lease, rent or otherwise transfer, reproduce, prepare derivative works, publicly display or perform, or distribute the Article.  

Published in:

IBM Journal of Research and Development  (Volume:12 ,  Issue: 3 )