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Some remarks on the use of the three-term recurrence method in the configuration interaction eigenvalue problem

โœ Scribed by Joseph Maria Bofill; Joseph Maria Anglada


Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
755 KB
Volume
183
Category
Article
ISSN
0301-0104

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We present a formal and numerical comparison between the iterative and matrix-inversion approaches of the polarizable continuum model. The formal analysis shows completely the equivalence of the two approaches. Numerical equivalence is also recovered, introducing in both methods the proper boundary