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1

Basis sets for molecular calculations

Sigeru Huzinaga

Journal:

Computer Physics Reports

Year:

1985

Language:

english

File:

PDF, 4.17 MB

english, 1985

2

A systematic study of basis set effects in ab initio SCF calculations: Well-tempered Gaussian-type function basis set calculations on transition metal halides

Huzinaga, Sigeru, Klobukowski, Mariusz, Barandiarán, Zoila, Seijo, Luis

Journal:

The Journal of Chemical Physics

Year:

1986

Language:

english

File:

PDF, 937 KB

english, 1986

3

Approximate relativistic correction term

Huzinaga, Sigeru, Arnau, Catalina

Journal:

Molecular Physics

Year:

1971

Language:

english

File:

PDF, 383 KB

english, 1971

4

A systematic preparation of new contracted Gaussian-type orbital sets. III. Second-row atoms from Li through ne

Hiroshi Tatewaki, Sigeru Huzinaga

Journal:

Journal of Computational Chemistry

Year:

1980

Language:

english

File:

PDF, 1.63 MB

english, 1980

5

A systematic preparation of new contracted Gaussian-type orbital sets. IV. The effect of additional 3s functions introduced by the use of the six-membered 3dGTOs

Hiroshi Tatewaki, Yoshiko Sakai, Sigeru Huzinaga

Journal:

Journal of Computational Chemistry

Year:

1981

Language:

english

File:

PDF, 292 KB

english, 1981

6

A systematic preparation of new contracted Gaussian-type orbital sets. VI. Ab initio calculation on molecules containing Na through Cl

Yoshiko Sakai, Hiroshi Tatewaki, Sigeru Huzinaga

Journal:

Journal of Computational Chemistry

Year:

1981

Language:

english

File:

PDF, 1.20 MB

english, 1981

7

A systematic preparation of new contracted Gaussian-type orbital sets. V. From Na through Ca

Yoshiko Sakai, Hiroshi Tatewaki, Sigeru Huzinaga

Journal:

Journal of Computational Chemistry

Year:

1981

Language:

english

File:

PDF, 543 KB

english, 1981

8

A systematic preparation of new contracted Gaussian- type orbital sets. VII. MINI-3, MINI-4, MIDI-3, and MIDI-4 sets for transition metal atoms

Hiroshi Tatewaki, Yoshiko Sakai, Sigeru Huzinaga

Journal:

Journal of Computational Chemistry

Year:

1981

Language:

english

File:

PDF, 624 KB

english, 1981

9

A systematic preparation of new contracted Gaussian-type orbital sets. VIII. MINI-1 and MIDI-1 sets for Ga through Cd

Yoshiko Sakai, Hiroshi Tatewaki, Sigeru Huzinaga

Journal:

Journal of Computational Chemistry

Year:

1982

Language:

english

File:

PDF, 565 KB

english, 1982

10

Model potentials for molecular calculations. I. The sd-MP set for transition metal atoms Sc through Hg

Yoshiko Sakai, Eisaku Miyoshi, Mariusz Klobukowski, Sigeru Huzinaga

Journal:

Journal of Computational Chemistry

Year:

1987

Language:

english

File:

PDF, 1.81 MB

english, 1987

11

Model potentials for molecular calculations. II. The spd-MP set for transition metal atoms Sc through Hg

Yoshiko Sakai, Eisaku Miyoshi, Mariusz Klobukowski, Sigeru Huzinaga

Journal:

Journal of Computational Chemistry

Year:

1987

Language:

english

File:

PDF, 652 KB

english, 1987

12

Relativistic well-tempered gaussian basis sets

Osamu Matsuoka, Sigeru Huzinaga

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 374 KB

english, 1987

13

Atomic valence correlation energies from ab initio model potential calculations

Luis Seijo, Zoila Barandiarán, Sigeru Huzinaga

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 298 KB

english, 1992

14

Well-tempered Gaussian basis sets for the calculation of matrix Hartree—Fock wavefunctions

Sigeru Huzinaga, Mariusz Klobukowski

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 434 KB

english, 1993

15

Model potential study of the interactions in ArHCl, ArHBr, KrHCl and XeHCl systems

Jan Andzelm, Sigeru Huzinaga, Mariusz Klobukowski, Elżbieta Radzio

Journal:

Chemical Physics

Year:

1985

Language:

english

File:

PDF, 1001 KB

english, 1985

16

Eigenspace manipulation in SCF theory

Catalina Arnau, Ramón Carbó, Sigeru Huzinaga

Journal:

International Journal of Quantum Chemistry

Year:

1972

Language:

english

File:

PDF, 194 KB

english, 1972

17

Compact contracted gaussian-type basis sets from Na to Ar: Application to molecular calculations

Yoshiko Sakai, Hiroshi Tatewaki, Sigeru Huzinaga

Journal:

International Journal of Quantum Chemistry

Year:

1980

Language:

english

File:

PDF, 294 KB

english, 1980

18

Compact contracted gaussian-type basis sets from Li to Ne

Hiroshi Tatewaki, Sigeru Huzinaga

Journal:

International Journal of Quantum Chemistry

Year:

1980

Language:

english

File:

PDF, 589 KB

english, 1980

19

Symposium on computational quantum chemistry and parallel processors

Sigeru Huzinaga, Mariusz Klobukowski

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1987

Language:

english

File:

PDF, 87 KB

english, 1987

20

Some calculations on the ethylene molecule

Sigeru Huzinaga

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1969

Language:

english

File:

PDF, 356 KB

english, 1969

21

New developments in CNDO molecular orbital theory

Archana DasGupta, Sigeru Huzinaga

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1974

Language:

english

File:

PDF, 523 KB

english, 1974

22

Homage

Sigeru Huzinaga

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2007

Language:

english

File:

PDF, 59 KB

english, 2007

23

Gaussian-Type Functions for Polyatomic Systems. I

Huzinaga, Sigeru

Journal:

The Journal of Chemical Physics

Year:

1965

Language:

english

File:

PDF, 843 KB

english, 1965

24

Gaussian-Type Functions for Polyatomic Systems. III

Huzinaga, Sigeru

Journal:

The Journal of Chemical Physics

Year:

1970

Language:

english

File:

PDF, 364 KB

english, 1970

25

Gaussian-Type Functions for Polyatomic Systems. II

Huzinaga, Sigeru

Journal:

The Journal of Chemical Physics

Year:

1969

Language:

english

File:

PDF, 851 KB

english, 1969

26

Molecular Integrals

Huzinaga, Sigeru

Journal:

Progress of Theoretical Physics Supplement

Year:

1967

File:

PDF, 1.48 MB

1967

27

Coupling Operator Method in the SCF Theory

Huzinaga, Sigeru

Journal:

The Journal of Chemical Physics

Year:

1969

Language:

english

File:

PDF, 587 KB

english, 1969

28

Stability of the Restricted Hartree-Fock-Roothaan Method

Huzinaga, Sigeru, Hart-Davis, Adrienne

Journal:

Physical Review A

Year:

1973

Language:

english

File:

PDF, 456 KB

english, 1973

29

Model potential method in molecular calculations

Huzinaga, Sigeru, Klobukowski, Mariusz, Sakai, Yoshiko

Journal:

Journal of Physical Chemistry

Year:

1984

Language:

english

File:

PDF, 927 KB

english, 1984

30

Virtual Orbitals in Hartree-Fock Theory

Huzinaga, Sigeru, Arnau, Catalina

Journal:

Physical Review A

Year:

1970

Language:

english

File:

PDF, 192 KB

english, 1970

31

Gaussian-Expansion Methods for Molecular Integrals

Taketa, Hiroshi, Huzinaga, Sigeru, O-ohata, Kiyosi

Journal:

Journal of the Physical Society of Japan

Year:

1966

File:

PDF, 1.15 MB

1966

32

[Advances in Quantum Chemistry] Advances in Quantum Chemistry Volume 7 Volume 7 || Projection Operators in Hartree-Fock Theory

Huzinaga, Sigeru

Year:

1973

Language:

english

File:

PDF, 1.26 MB

english, 1973

33

1994 Polanyi Award Lecture Concept of active electrons in chemistry

Huzinaga, Sigeru

Journal:

Canadian Journal of Chemistry

Year:

1995

Language:

english

File:

PDF, 672 KB

english, 1995

34

Simple Basis Set for Molecular Wavefunctions Containing First-and Second-Row Atoms

Huzinaga, Sigeru

Journal:

The Journal of Chemical Physics

Year:

1970

Language:

english

File:

PDF, 372 KB

english, 1970

35

The ab initio model potential method. Second series transition metal elements

Barandiarán, Zoila, Seijo, Luis, Huzinaga, Sigeru

Journal:

The Journal of Chemical Physics

Year:

1990

Language:

english

File:

PDF, 822 KB

english, 1990

36

Bond Alternation in Long Polyenes

Tsuji, Mikio, Huzinaga, Sigeru, Hasino, Tasuke

Journal:

Review of Modern Physics

Year:

1960

Language:

english

File:

PDF, 276 KB

english, 1960

37

Gaussian-Type Functions for Polyatomic Systems. IV

Huzinaga, Sigeru

Journal:

The Journal of Chemical Physics

Year:

1970

Language:

english

File:

PDF, 440 KB

english, 1970

38

A systematic preparation of new contracted Gaussian type orbital set. I. Transition metal atoms from Sc to Zn

Tatewaki, Hiroshi, Huzinaga, Sigeru

Journal:

The Journal of Chemical Physics

Year:

1979

Language:

english

File:

PDF, 799 KB

english, 1979

39

A systematic preparation of new contracted Gaussian-type orbital basis sets. II. Test basis set for Cu2 molecule with and without splitting of the outer orbitals

Tatewaki, Hiroshi, Huzinaga, Sigeru

Journal:

The Journal of Chemical Physics

Year:

1980

Language:

english

File:

PDF, 601 KB

english, 1980

40

Model potentials for main group elements Li through Rn

Sakai, Yoshiko, Miyoshi, Eisaku, Klobukowski, Mariusz, Huzinaga, Sigeru

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 372 KB

english, 1997

41

The ab initio model potential method. First series transition metal elements

Seijo, Luis, Barandiarán, Zoila, Huzinaga, Sigeru

Journal:

The Journal of Chemical Physics

Year:

1989

Language:

english

File:

PDF, 747 KB

english, 1989

42

The ab initio model potential method. Main group elements

Huzinaga, Sigeru, Seijo, Luis, Barandiarán, Zoila, Klobukowski, Mariusz

Journal:

The Journal of Chemical Physics

Year:

1987

Language:

english

File:

PDF, 1.05 MB

english, 1987

43

Virtual Orbitals in Hartree–Fock Theory. II

Huzinaga, Sigeru

Journal:

The Journal of Chemical Physics

Year:

1971

Language:

english

File:

PDF, 461 KB

english, 1971

44

Model potential study of the interactions in Ar 2 , Kr 2 and Xe 2 dimers

Andzelm, Jan, Huzinaga, Sigeru, Klobukowski, Mariusz, Radzio, Elżbieta

Journal:

Molecular Physics

Year:

1984

Language:

english

File:

PDF, 1018 KB

english, 1984

45

Molecular Orbital Treatment of 1 s σ 2 p σ 3 Σ u State of H 2

Huzinaga, Sigeru

Journal:

Progress of Theoretical Physics

Year:

1958

Language:

english

File:

PDF, 125 KB

english, 1958

46

On the Orbital Approach to the Many-Electron Problem in Molecule

Huzinaga, Sigeru

Journal:

Progress of Theoretical Physics

Year:

1958

Language:

english

File:

PDF, 1.81 MB

english, 1958

47

A Note on the First Born Approximation in Collisions of Electron with Helium

Huzinaga, Sigeru

Journal:

Progress of Theoretical Physics

Year:

1960

Language:

english

File:

PDF, 395 KB

english, 1960

48

He-He Repulsive Potential

Huzinaga, Sigeru

Journal:

Progress of Theoretical Physics

Year:

1957

Language:

english

File:

PDF, 147 KB

english, 1957

49

A Device to Avoid Difficult Integrals in Calculations on Molecular Structure

Huzinaga, Sigeru

Journal:

Progress of Theoretical Physics

Year:

1955

Language:

english

File:

PDF, 123 KB

english, 1955

50

On the Elastic Frequency Distribution Function of Simple Crystals

Huzinaga, Sigeru, Hasino, Tasuke

Journal:

Progress of Theoretical Physics

Year:

1953

Language:

english

File:

PDF, 1.15 MB

english, 1953