Generation of a basis set for the calculation of molecular magnetic properties

Michał Jaszuński; Ludwik Adamowicz

doi:10.1016/0009-2614(81)85304-3

Generation of a basis set for the calculation of molecular magnetic properties

Michał Jaszuński, Ludwik Adamowicz

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Abstract

Completeness conditions have been applied in the theory of molecular magnetic properties to determine the best gauge for a given basis set. They can similarly be used to optimise the basis for a fixed gauge origin. Test results indicate that the gauge dependence of the calculated properties can be significantly reduced in this way.

Original language	English (US)
Pages (from-to)	133-136
Number of pages	4
Journal	Chemical Physics Letters
Volume	79
Issue number	1
DOIs	https://doi.org/10.1016/0009-2614(81)85304-3
State	Published - 1981

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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title = "Generation of a basis set for the calculation of molecular magnetic properties",

abstract = "Completeness conditions have been applied in the theory of molecular magnetic properties to determine the best gauge for a given basis set. They can similarly be used to optimise the basis for a fixed gauge origin. Test results indicate that the gauge dependence of the calculated properties can be significantly reduced in this way.",

author = "Micha{\l} Jaszu{\'n}ski and Ludwik Adamowicz",

note = "Funding Information: l Thss work was supported by the Institute of Low Tempera-tures and Structure Research of the Pohsh Academy of Sciences",

year = "1981",

doi = "10.1016/0009-2614(81)85304-3",

language = "English (US)",

volume = "79",

pages = "133--136",

journal = "Chemical Physics Letters",

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publisher = "Elsevier",

number = "1",

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T1 - Generation of a basis set for the calculation of molecular magnetic properties

AU - Jaszuński, Michał

AU - Adamowicz, Ludwik

N1 - Funding Information: l Thss work was supported by the Institute of Low Tempera-tures and Structure Research of the Pohsh Academy of Sciences

PY - 1981

Y1 - 1981

N2 - Completeness conditions have been applied in the theory of molecular magnetic properties to determine the best gauge for a given basis set. They can similarly be used to optimise the basis for a fixed gauge origin. Test results indicate that the gauge dependence of the calculated properties can be significantly reduced in this way.

AB - Completeness conditions have been applied in the theory of molecular magnetic properties to determine the best gauge for a given basis set. They can similarly be used to optimise the basis for a fixed gauge origin. Test results indicate that the gauge dependence of the calculated properties can be significantly reduced in this way.

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U2 - 10.1016/0009-2614(81)85304-3

DO - 10.1016/0009-2614(81)85304-3

M3 - Article

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

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Generation of a basis set for the calculation of molecular magnetic properties

Abstract

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