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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

Applicability of Roothaan's Self-Consistent Field Theory

Journal:

Physical Review (Series I)

Year:

1960

Language:

english

File:

PDF, 591 KB

english, 1960

3

Extended Mulliken electron population analysis

Huzinaga, S., Sakai, Y., Miyoshi, E., Narita, S.

Journal:

The Journal of Chemical Physics

Year:

1990

Language:

english

File:

PDF, 642 KB

english, 1990

4

Approximate Atomic Wavefunctions

Journal:

The Journal of Chemical Physics

Year:

1971

Language:

english

File:

PDF, 383 KB

english, 1971

5

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

6

The well-tempered GTF basis sets in calculations on the s2d n, s1d n+1, and d n+2 configurations of the first- and second-row transition metal atoms

Klobukowski, M., Huzinaga, S.

Journal:

The Journal of Chemical Physics

Year:

1986

Language:

english

File:

PDF, 362 KB

english, 1986

7

Low-lying electronic states of the U center in NaCl

Miyoshi, E., Huzinaga, S.

Journal:

Physical Review B

Year:

1993

Language:

english

File:

PDF, 563 KB

english, 1993

8

Approximate relativistic correction term

Huzinaga, Sigeru, Arnau, Catalina

Journal:

Molecular Physics

Year:

1971

Language:

english

File:

PDF, 383 KB

english, 1971

9

The ab initio model potential method and the optimized orbitals for the multiconfiguration self-consistent field-configuration interaction approach

Journal:

International Journal of Quantum Chemistry

Year:

1996

Language:

english

File:

PDF, 561 KB

english, 1996

10

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

11

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

12

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

13

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

14

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

15

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

16

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

17

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

18

Contraction of the well-tempered Gaussian basis sets: The first-row diatomic molecules

T. W. Dingle, S. Huzinaga, M. Klobukowski

Journal:

Journal of Computational Chemistry

Year:

1989

Language:

english

File:

PDF, 1.26 MB

english, 1989

19

Electric dipole polarity of diatomic molecules

S. Huzinaga, E. Miyoshi, M. Sekiya

Journal:

Journal of Computational Chemistry

Year:

1993

Language:

english

File:

PDF, 587 KB

english, 1993

20

Analytic SCF wave functions for transition-metal atoms

Journal:

Chemical Physics Letters

Year:

1970

Language:

english

File:

PDF, 171 KB

english, 1970

21

Model potential calculations for HF and HCl

V. Bonifacic, S. Huzinaga

Journal:

Chemical Physics Letters

Year:

1975

Language:

english

File:

PDF, 189 KB

english, 1975

22

Improved virtual orbitals in the potential of the SCF ion

K. Hirao, S. Huzinaga

Journal:

Chemical Physics Letters

Year:

1977

Language:

english

File:

PDF, 269 KB

english, 1977

23

Kinetically balanced calculations on relativistic many-electron atoms

O. Matsuoka, M. Klobukowski, S. Huzinaga

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 373 KB

english, 1985

24

Well-tempered GTF basis sets for the atoms K through χe

S. Huzinaga, M. Klobukowski

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 231 KB

english, 1985

25

Ab initio calculations on transition metal compounds using small minimal GTO basis sets

L. Seijo, Z. Barandiaran, M. Klobukowski, S. Huzinaga

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 236 KB

english, 1985

26

Relativistic well-tempered gaussian basis sets

Osamu Matsuoka, Sigeru Huzinaga

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 374 KB

english, 1987

27

An effective hamiltonian method for valence-electron molecular calculations

S. Katsuki, S. Huzinaga

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 268 KB

english, 1988

28

A comparison of the geometrical sequence formula and the well-tempered formulas for generating GTO basis orbital exponents

S. Huzinaga, B. Miguel

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 205 KB

english, 1990

29

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

30

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

31

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

32

A compact program of the SCF-Xα scattered wave method

S. Katsuki, P. Palting, S. Huzinaga

Journal:

Computer Physics Communications

Year:

1984

Language:

english

File:

PDF, 74 KB

english, 1984

33

An atomic gaussian-type orbital roothaan-Hartree-Fock program

S. Huzinaga, M. Klobukowski, Y. Sakai

Journal:

Computer Physics Communications

Year:

1984

Language:

english

File:

PDF, 61 KB

english, 1984

34

A comment on the V state of ethylene

S. Huzinaga, D. Mcwilliams, A. A. Cantu

Journal:

International Journal of Quantum Chemistry

Year:

1971

Language:

english

File:

PDF, 143 KB

english, 1971

35

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

36

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

37

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

38

Structure and properties of transition-metal compounds. A systematic study of basis set effects in ab initioSCF calculations

Z. Barandiaran, L. Seijo, S. Huzinaga, M. Klobukowski

Journal:

International Journal of Quantum Chemistry

Year:

1986

Language:

english

File:

PDF, 491 KB

english, 1986

39

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

40

Ab initioSCF studies of the molecular structure of XeF6, IF6−, and TeF62−in non-octahedral geometries

M. Klobukowski, S. Huzinaga, L. Seijo, Z. Barandiarán

Journal:

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

Year:

1987

Language:

english

File:

PDF, 377 KB

english, 1987

41

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

42

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

43

Contracted well-tempered Gaussian basis sets in SCF calculations on the ground and excited electronic states of neutral and ionized diatomic molecules containing first-row atoms

M. Klobukowski, T. W. Dingle, S. Huzinaga

Journal:

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

Year:

1990

Language:

english

File:

PDF, 782 KB

english, 1990

44

Effective Hamiltonian method for environmental effects

S. Huzinaga, S. Katsuki, O. Matsuoka

Journal:

Journal of Mathematical Chemistry

Year:

1992

Language:

english

File:

PDF, 923 KB

english, 1992

45

Homage

Sigeru Huzinaga

Journal:

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

Year:

2007

Language:

english

File:

PDF, 59 KB

english, 2007

46

Inclusion of relativistic effects in variational molecular calculations

S. Katsuki, S. Huzinaga

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 484 KB

english, 1988

47

A compact program of the SCF-Xα scattered wave method

S. Katsuki, P. Palting, S. Huzinaga

Journal:

Computer Physics Communications

Year:

1978

Language:

english

File:

PDF, 3.41 MB

english, 1978

48

An atomic Gaussian-type orbital roothaan-hartree-fock program

S. Huzinaga, M. Klobukowski, Y. Sakai

Journal:

Computer Physics Communications

Year:

1983

Language:

english

File:

PDF, 897 KB

english, 1983

49

Analytical Methods in Hartree-Fock Self-Consistent Field Theory

Journal:

Physical Review (Series I)

Year:

1961

Language:

english

File:

PDF, 753 KB

english, 1961

50

Effective hamiltonian method for molecules

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1991

Language:

english

File:

PDF, 1.37 MB

english, 1991