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Total energies of molecules with the local density functional approximation and gaussian basis sets

✍ Scribed by Kazuo Kitaura; Chikatoshi Satoko; Keiji Morokuma

Publisher: Elsevier Science
Year: 1979
Tongue: English
Weight: 504 KB
Volume: 65
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(79)87051-7

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✦ Synopsis

Is Augst 1979 TOTAL ENERGIES OF MOLECULES WITH THE LOCAL DENSITY FUNCTIONAL APPROXIMATION AND GAUSSLAN BASIS SETS ELIZUO KITAURA, Chikatoshi SATOKO end Keiji biOROKUhlA Im~inirc for _tIokcuIar Scimcr. ni.daiji_ Okazaki 4-M. Japan Rtxched 2 1 11.~ 1979 Total energies of small molecuk~ xtere calculated with a loczd density function;ll (LDF) approximation within the K-40 MO SCF scheme_ The lo-1 spin density functional (LSD) of Gunn.usson and Lundqvist was used. The basis sets used are ofcontrzcted rosin t>pe xrhieh .d:om comparison of LSD with tlartree-Fock (LIR results. The program for calculitiun of the LSD term xias incorporated into the .rsndzud nb initio pxb.~ge_ The LSD binding energies \ere in better .~grec ment 1%ith experiment than tho;e from IIF_

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