Kinetic balance in contracted basis sets for relativistic calculations

L VISSCHER; PJC AERTS; O VISSER; W.C. Nieuwpoort

doi:10.1002/qua.560400816

Kinetic balance in contracted basis sets for relativistic calculations

L VISSCHER
, PJC AERTS
, O VISSER
, W.C. Nieuwpoort

Research output: Contribution to Journal › Article › Academic › peer-review

Abstract

A demonstration of kinetic balance failure in heavily contracted basis sets is given. Other possible methods of constructing small component basis sets for 4-component relativistic calculations are discussed. The position of the additional negative energy levels in extended balance calculations in some recent many-electron calculations is examined.

Original language	English
Pages (from-to)	131-139
Number of pages	9
Journal	International Journal of Quantum Chemistry
Volume	40
Issue number	S25
DOIs	https://doi.org/10.1002/qua.560400816
Publication status	Published - 1991
Externally published	Yes

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title = "Kinetic balance in contracted basis sets for relativistic calculations",

abstract = "A demonstration of kinetic balance failure in heavily contracted basis sets is given. Other possible methods of constructing small component basis sets for 4-component relativistic calculations are discussed. The position of the additional negative energy levels in extended balance calculations in some recent many-electron calculations is examined.",

author = "L VISSCHER and PJC AERTS and O VISSER and W.C. Nieuwpoort",

year = "1991",

doi = "10.1002/qua.560400816",

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journal = "International Journal of Quantum Chemistry",

issn = "0020-7608",

publisher = "John Wiley \& Sons Inc.",

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AU - VISSCHER, L

AU - AERTS, PJC

AU - VISSER, O

AU - Nieuwpoort, W.C.

PY - 1991

Y1 - 1991

N2 - A demonstration of kinetic balance failure in heavily contracted basis sets is given. Other possible methods of constructing small component basis sets for 4-component relativistic calculations are discussed. The position of the additional negative energy levels in extended balance calculations in some recent many-electron calculations is examined.

AB - A demonstration of kinetic balance failure in heavily contracted basis sets is given. Other possible methods of constructing small component basis sets for 4-component relativistic calculations are discussed. The position of the additional negative energy levels in extended balance calculations in some recent many-electron calculations is examined.

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U2 - 10.1002/qua.560400816

DO - 10.1002/qua.560400816

M3 - Article

SN - 0020-7608

VL - 40

SP - 131

EP - 139

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - S25

ER -

Kinetic balance in contracted basis sets for relativistic calculations

Abstract

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