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1

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

Dunning, Thom H.

Journal:

The Journal of Chemical Physics

Year:

1989

Language:

english

File:

PDF, 1.56 MB

english, 1989

2

Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon

Woon, David E., Dunning, Thom H.

Journal:

The Journal of Chemical Physics

Year:

1993

Language:

english

File:

PDF, 1.29 MB

english, 1993

3

Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon

Woon, David E., Dunning, Thom H.

Journal:

The Journal of Chemical Physics

Year:

1995

Language:

english

File:

PDF, 544 KB

english, 1995

4

Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton

Wilson, Angela K., Woon, David E., Peterson, Kirk A., Dunning, Thom H.

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 310 KB

english, 1999

5

Gaussian basis sets for use in correlated molecular calculations. VIII. Standard and augmented sextuple zeta correlation consistent basis sets for aluminum through argon

Tanja Van Mourik, Thom H. Dunning Jr.

Journal:

International Journal of Quantum Chemistry

Year:

2000

Language:

english

File:

PDF, 399 KB

english, 2000

6

Benchmark calculations with correlated molecular wave functions. VIII. Bond energies and equilibrium geometries of the CHn and C[sub 2]H[sub n] (n=1–4) series

Peterson, Kirk A., Dunning, Jr., Thom H.

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 558 KB

english, 1997

7

Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon

Angela K. Wilson, Tanja van Mourik, Thom H. Dunning Jr.

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 747 KB

english, 1996

8

Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited

Dunning, Thom H., Peterson, Kirk A., Wilson, Angela K.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 415 KB

english, 2001

9

Theory of Hypervalency: Recoupled Pair Bonding in SF n ( n = 1−6)

Woon, David E., Dunning, Thom H.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.98 MB

english, 2009

10

Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg

Brian P. Prascher, David E. Woon, Kirk A. Peterson, Thom H. Dunning, Angela K. Wilson

Journal:

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

Year:

2011

Language:

english

File:

PDF, 650 KB

english, 2011

11

Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions

Kendall, Rick A., Dunning, Thom H., Harrison, Robert J.

Journal:

The Journal of Chemical Physics

Year:

1992

Language:

english

File:

PDF, 1.09 MB

english, 1992

12

Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H2→H2+H reaction

Peterson, Kirk A., Woon, David E., Dunning, Thom H.

Journal:

The Journal of Chemical Physics

Year:

1994

Language:

english

File:

PDF, 720 KB

english, 1994

13

Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties

Woon, David E., Dunning, Thom H.

Journal:

The Journal of Chemical Physics

Year:

1994

Language:

english

File:

PDF, 1.32 MB

english, 1994

14

Future Application and Middleware Technology on e-Science ||

Byeon, Ok-Hwan, Kwon, Jang Hyuk, Dunning, Thom, Cho, Kum Won, Savoy-Navarro, Aurore

Year:

2010

Language:

english

File:

PDF, 12.05 MB

english, 2010

15

Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms

Dunning, Thom H.

Journal:

The Journal of Chemical Physics

Year:

1970

Language:

english

File:

PDF, 987 KB

english, 1970

16

Benchmark Calculations with Correlated Molecular Wave Functions. 11. Energetics of the Elementary Reactions F + H 2 , O + H 2 , and H‘ + HCl

Peterson, Kirk A., Dunning, Thom H.

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 235 KB

english, 1997

17

Theoretical studies of sulfurous species of importance in atmospheric chemistry. 1. Characterization of the mercaptooxy (HSO) and hydroxythio (SOH) isomers

Xantheas, Sotiris S., Dunning, Thom H.

Journal:

Journal of Physical Chemistry

Year:

1993

Language:

english

File:

PDF, 1.34 MB

english, 1993

18

A comparison between polar covalent bonding and hypervalent recoupled pair bonding in diatomic chalcogen halide species {O,S,Se} × {F,Cl,Br}

Woon, David E., Dunning, Thom H.

Journal:

Molecular Physics

Year:

2009

Language:

english

File:

PDF, 515 KB

english, 2009

19

Benchmark calculations with correlated molecular wave functions. VII. Binding energy and structure of the HF dimer

Peterson, Kirk A., Dunning, Thom H.

Journal:

The Journal of Chemical Physics

Year:

1995

Language:

english

File:

PDF, 393 KB

english, 1995

20

Benchmark calculations with correlated molecular wave functions. I. Multireference configuration interaction calculations for the second row diatomic hydrides

Woon, David E., Dunning, Thom H.

Journal:

The Journal of Chemical Physics

Year:

1993

Language:

english

File:

PDF, 1.30 MB

english, 1993

21

Benchmark calculations with correlated molecular wave functions XII. Core correlation effects on the homonuclear diatomic molecules B2-F2

Kirk A. Peterson, Angela K. Wilson, David E. Woon, Thom H. Dunning Jr.

Journal:

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

Year:

1997

Language:

english

File:

PDF, 563 KB

english, 1997

22

The electronic states of carbon monofluoride: Low-lying valence states

Thom.H. Dunning Jr., William P. White, Russell M. Pitzer, C.Weldon Mathews

Journal:

Journal of Molecular Spectroscopy

Year:

1979

Language:

english

File:

PDF, 1.25 MB

english, 1979

23

Benchmark calculations with correlated molecular wave functions. III. Configuration interaction calculations on first row homonuclear diatomics

Peterson, Kirk A., Kendall, Rick A., Dunning, Thom H.

Journal:

The Journal of Chemical Physics

Year:

1993

Language:

english

File:

PDF, 1.37 MB

english, 1993

24

A Road Map for the Calculation of Molecular Binding Energies

Dunning, Thom H.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 370 KB

english, 2000

25

Resolving a puzzling anomaly in the spinâcoupled generalized valence bond description of benzene

Xu, Lu T., Cooper, David L., Dunning, Thom H.

Journal:

Journal of Computational Chemistry

Year:

2020

File:

PDF, 1.35 MB

2020

26

Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited

Peterson, Kirk A., Dunning, Thom H.

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 455 KB

english, 2002

27

The CO molecule: the role of basis set and correlation treatment in the calculation of molecular properties

Kirk A. Peterson, Thom H. Dunning Jr.

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 2.00 MB

english, 1997

28

Gaussian Basis Functions for Use in Molecular Calculations. IV. The Representation of Polarization Functions for the First Row Atoms and Hydrogen

Dunning, Thom. H.

Journal:

The Journal of Chemical Physics

Year:

1971

Language:

english

File:

PDF, 895 KB

english, 1971

29

Benchmark calculations with correlated molecular wave functions. X. Comparison with “exact” MP2 calculations on Ne, HF, H[sub 2]O, and N[sub 2]

Wilson, Angela K., Dunning, Jr., Thom H.

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 471 KB

english, 1997

30

Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First-Row Atoms

Dunning, Thom. H.

Journal:

The Journal of Chemical Physics

Year:

1971

Language:

english

File:

PDF, 700 KB

english, 1971

31

The proper treatment of off-diagonal lagrange multipliers and coupling operators in self-consistent field equations

William A. Goddard III, Thom.H. Dunning Jr., William J. Hunt

Journal:

Chemical Physics Letters

Year:

1969

Language:

english

File:

PDF, 341 KB

english, 1969

32

Insights into the mechanisms of chemical reactions. Reaction paths for chemical reactions

Dunning, Thom. H., Kraka, Elfi, Eades, Robert A.

Journal:

Faraday Discussions of the Chemical Society

Year:

1987

Language:

english

File:

PDF, 1.19 MB

english, 1987

33

Benchmark calculations with correlated molecular wave functions. II. Configuration interaction calculations on first row diatomic hydrides

Peterson, Kirk A., Kendall, Rick A., Dunning, Thom H.

Journal:

The Journal of Chemical Physics

Year:

1993

Language:

english

File:

PDF, 1.28 MB

english, 1993

34

Benchmark calculations with correlated molecular wave functions. VI. Second row A2 and first row/second row AB diatomic molecules

Woon, David E., Dunning, Thom H.

Journal:

The Journal of Chemical Physics

Year:

1994

Language:

english

File:

PDF, 1.46 MB

english, 1994

35

Insights into the Perplexing Nature of the Bonding in C 2 from Generalized Valence Bond Calculations

Xu, Lu T., Dunning, Thom H.

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 993 KB

english, 2014

36

Benchmark calculations with correlated molecular wave functions. IX. The weakly bound complexes Ar–H[sub 2] and Ar–HCl

Woon, David E., Peterson, Kirk A., Dunning, Thom H.

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 414 KB

english, 1998

37

The incorporation of quadratic convergence into open-shell self-consistent field equations

William J. Hunt, William A. Goddard III, Thom H. Dunning Jr.

Journal:

Chemical Physics Letters

Year:

1970

Language:

english

File:

PDF, 493 KB

english, 1970

38

The Cl + Bk extrapolation method. Application to hydrogen fluoride

Thom H. Dunning Jr.

Journal:

Chemical Physics

Year:

1979

Language:

english

File:

PDF, 728 KB

english, 1979

39

Theoretical estimate of the enthalpy of formation of sulfhydryl radical (HSO) and HSO-SOH isomerization energy

Xantheas, Sotiris S., Dunning, Thom H.

Journal:

Journal of Physical Chemistry

Year:

1993

Language:

english

File:

PDF, 233 KB

english, 1993

40

[Highlights in Theoretical Chemistry] Isaiah Shavitt Volume 9 || Anchoring the potential energy surface for the $$\mathrm{Br} + \mathrm{H_{2}O}\;\rightarrow \; \mathrm{HBr} + \mathrm{OH}$$ reaction

Shepard, Ron, Pitzer, Russell M., Dunning, Thom

Year:

2016

Language:

english

File:

PDF, 379 KB

english, 2016

41

On the orbital description of the 4s3dn+1 states of the transition metal atoms

Dunning, Thom. H., Botch, Beatrice H., Harrison, James F.

Journal:

The Journal of Chemical Physics

Year:

1980

Language:

english

File:

PDF, 373 KB

english, 1980

42

Theoretical characterization of the potential energy curve for hydrogen atom addition to molecular oxygen

Dunning, Thom. H.

Journal:

The Journal of Chemical Physics

Year:

1981

Language:

english

File:

PDF, 741 KB

english, 1981

43

Structures and Energetics of F-(H2O)n, n = 1-3 Clusters from ab Initio Calculations

Xantheas, Sotiris S., Dunning, Thom H.

Journal:

Journal of Physical Chemistry

Year:

1994

Language:

english

File:

PDF, 2.44 MB

english, 1994

44

The structure of the water trimer from ab initio calculations

Xantheas, Sotiris S., Dunning, Thom H.

Journal:

The Journal of Chemical Physics

Year:

1993

Language:

english

File:

PDF, 566 KB

english, 1993

45

Why edge inversion? Theoretical characterization of the bonding in the transition states for inversion in FnNH(3−n)and FnPH(3−n)(n

Xu, Lu T., Takeshita, Tyler Y., Dunning, Thom H.

Journal:

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

Year:

2014

Language:

english

File:

PDF, 2.83 MB

english, 2014

46

SO[sub 2] revisited: Impact of tight d augmented correlation consistent basis sets on structure and energetics

Wilson, Angela K., Dunning, Thom H.

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 261 KB

english, 2003

47

Fundamental aspects of recoupled pair bonds. I. Recoupled pair bonds in carbon and sulfur monofluoride

Dunning, Thom H., Xu, Lu T., Takeshita, Tyler Y.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.92 MB

english, 2015

48

Fundamental aspects of recoupled pair bonds. II. Recoupled pair bond dyads in carbon and sulfur difluoride

Dunning, Thom H., Takeshita, Tyler Y., Xu, Lu T.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.65 MB

english, 2015

49

Exascale applications: skin in the game

Alexander, Francis, Almgren, Ann, Bell, John, Bhattacharjee, Amitava, Chen, Jacqueline, Colella, Phil, Daniel, David, DeSlippe, Jack, Diachin, Lori, Draeger, Erik, Dubey, Anshu, Dunning, Thom, Evans,

Journal:

Philosophical Transactions Mathematical Physical & Engineering Sciences

Year:

2020

File:

PDF, 409 KB

2020

50

Science and Engineering on Petascale Computers

Dunning, Thom H.

Journal:

Computing in Science & Engineering

Year:

2009

Language:

english

File:

PDF, 15.73 MB

english, 2009

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