Study of LCAO-MO calculation by using completely numerical basis functions

IOP Conference Series Materials Science and Engineering ◽

10.1088/1757-899x/835/1/012013 ◽

2020 ◽

Vol 835 ◽

pp. 012013

Author(s):

Katsumi Nakagawa

Keyword(s):

Basis Functions ◽

Mo Calculation ◽

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The INDO and CNDO/2 SCF LCAO MO Calculation of Intermodular Forces and Their Pairwise Additivity

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.47.40 ◽

1974 ◽

Vol 47 (1) ◽

pp. 40-44 ◽

Author(s):

Masao Hashimoto ◽

Taro Isobe

Keyword(s):

Mo Calculation ◽

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An Interpretation of Mass Spectra of Disubstituted Benzenes by Simple LCAO MO Calculation. I

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.44.884 ◽

1971 ◽

Vol 44 (4) ◽

pp. 884-887 ◽

Author(s):

Susumu Tajima ◽

Nobuhide Wasada ◽

Toshikazu Tsuchiya

Keyword(s):

Mass Spectra ◽

Mo Calculation ◽

Simple Lcao ◽

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The LCAO-MO calculation of the rare-earth crystal field parameters

Czechoslovak Journal of Physics ◽

10.1007/bf01725981 ◽

1971 ◽

Vol 21 (3) ◽

pp. 295-302 ◽

Author(s):

J. Málek

Keyword(s):

Crystal Field ◽

Mo Calculation ◽

Crystal Field Parameters ◽

Lcao Mo ◽

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LCAO–MO–SCF Calculations Using Gaussian Basis Functions. IV. The Helium Adduct of Lithium Hydride, HeLiH

The Journal of Chemical Physics ◽

10.1063/1.1672448 ◽

1969 ◽

Vol 51 (7) ◽

pp. 2992-3005 ◽

Author(s):

Joyce J. Kaufman ◽

Lester M. Sachs

Keyword(s):

Lithium Hydride ◽

Basis Functions ◽

Gaussian Basis Functions ◽

Scf Calculations ◽

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LCAO–MO–SCF Calculations Using Gaussian Basis Functions. III. Determination of Geometry by SCF Calculations, CF2

The Journal of Chemical Physics ◽

10.1063/1.1672412 ◽

1969 ◽

Vol 51 (7) ◽

pp. 2771-2778 ◽

Author(s):

Lester M. Sachs ◽

Murray Geller ◽

Joyce J. Kaufman

Keyword(s):

Basis Functions ◽

Gaussian Basis Functions ◽

Scf Calculations ◽

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An Interpretation of Mass Spectra by Simple LCAO MO Calculation. II. Derivatives of Benzene and Chlorobenzene

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.45.1250 ◽

1972 ◽

Vol 45 (4) ◽

pp. 1250-1251 ◽

Author(s):

Susumu Tajima ◽

Yoshio Niwa ◽

Nobuhide Wasada ◽

Toshikazu Tsuchiya

Keyword(s):

Mass Spectra ◽

Mo Calculation ◽

Derivatives Of ◽

Simple Lcao ◽

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Semiempirical SCF—LCAO—MO Calculation of the Electronic Structure of the Guanine—Cytosine Base Pair: Possible Interpretation of the Mutagenic Effect of Radiation

The Journal of Chemical Physics ◽

10.1063/1.1725548 ◽

1964 ◽

Vol 40 (9) ◽

pp. 2466-2470 ◽

Author(s):

Robert Rein ◽

Janos Ladik

Keyword(s):

Electronic Structure ◽

Base Pair ◽

Mutagenic Effect ◽

Mo Calculation ◽

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LCAO-MO Calculation of Dipole Transition Moment of Some First-Row Transition Metal Tetroxy Anions

Spectroscopy Letters ◽

10.1080/00387017008078630 ◽

1970 ◽

Vol 3 (11-12) ◽

pp. 329-333 ◽

Author(s):

S.S. L. Surana ◽

S. P. Tandon

Keyword(s):

Transition Metal ◽

Dipole Transition ◽

Transition Moment ◽

Mo Calculation ◽

Dipole Transition Moment ◽

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ChemInform Abstract: THE INDO AND CNDO/2SCF LCAO MO CALCULATION OF INTERMOLECULAR FORCES AND THEIR PAIRWISE ADDITIVITY

Chemischer Informationsdienst ◽

10.1002/chin.197438011 ◽

1974 ◽

Vol 5 (38) ◽

pp. no-no

Author(s):

MASAO HASHIMOTO ◽

TARO ISOBE

Keyword(s):

Intermolecular Forces ◽

Mo Calculation ◽

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SCF LCAO MO calculation for MnO−4

Chemical Physics Letters ◽

10.1016/0009-2614(72)85108-x ◽

1972 ◽

Vol 17 (4) ◽

pp. 569-573 ◽

Author(s):

Helge Johansen

Keyword(s):

Mo Calculation ◽

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