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A new distributed multipole procedure for linear molecules

✍ Scribed by Richard J. Wheatley

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
645 KB
Volume
208
Category
Article
ISSN
0009-2614

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✦ Synopsis

A point multipole can be represented using multipoles at different positions by dividing it into a number of fractions and moving one to each new position. It is shown that there exists a choice for these fractions which is optimal and unique within certain constraints. Distributed multipoles for any linear molecule can readily be obtained in this way. Results for HF show that convergence of the electrostatic energy is faster than using the conventional DMA procedure, with less dependence of the multipoles on basis set.

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