The effect of basis set superposition error (BSSE) on the convergence of molecular properties calculated with the correlation consistent basis sets

Tanja Van Mourik; Angela K. Wilson; Kirk A. Peterson; David E. Woon; Thom H. Dunning, Jr.

The effect of basis set superposition error (BSSE) on the convergence of molecular properties calculated with the correlation consistent basis sets

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

Research output: Chapter in Book/Report/Conference proceeding › Chapter

Original language	English
Title of host publication	Quantum Systems in Chemistry and Physics Part I
Editors	R. McWeeny, P. Grout, J. Maruani, Y. Smeyers, S. Wilson
Publisher	Academic Press/Elsevier
Pages	105-135
ISBN (Print)	978-0-12-034831-2
Publication status	Published - 1999
Event	2nd European Workshop on Quantum Systems in Chemistry and Physics - Oxford, United Kingdom Duration: 6 Apr 1997 → 9 Apr 1997

Publication series

Name	Advances in Quantum Chemistry
Volume	31
ISSN (Print)	0065-3276

Conference

Conference	2nd European Workshop on Quantum Systems in Chemistry and Physics
Country/Territory	United Kingdom
City	Oxford
Period	6/04/97 → 9/04/97

Keywords

CONFIGURATION-INTERACTION CALCULATIONS
GAUSSIAN-BASIS SETS
FREE SCF ALGORITHM
ANO BASIS-SETS
2ND ROW ATOMS
WAVE-FUNCTIONS
BENCHMARK CALCULATIONS
WATER DIMER
INTERMOLECULAR INTERACTIONS
SYSTEMATIC SEQUENCES

Cite this

Van Mourik, T., Wilson, A. K., Peterson, K. A., Woon, D. E., & Dunning, Jr., T. H. (1999). The effect of basis set superposition error (BSSE) on the convergence of molecular properties calculated with the correlation consistent basis sets. In R. McWeeny, P. Grout, J. Maruani, Y. Smeyers, & S. Wilson (Eds.), Quantum Systems in Chemistry and Physics Part I (pp. 105-135). (Advances in Quantum Chemistry; Vol. 31). Academic Press/Elsevier .

Van Mourik, Tanja ; Wilson, Angela K. ; Peterson, Kirk A. et al. / The effect of basis set superposition error (BSSE) on the convergence of molecular properties calculated with the correlation consistent basis sets. Quantum Systems in Chemistry and Physics Part I. editor / R. McWeeny ; P. Grout ; J. Maruani ; Y. Smeyers ; S. Wilson. Academic Press/Elsevier , 1999. pp. 105-135 (Advances in Quantum Chemistry).

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title = "The effect of basis set superposition error (BSSE) on the convergence of molecular properties calculated with the correlation consistent basis sets",

keywords = "CONFIGURATION-INTERACTION CALCULATIONS, GAUSSIAN-BASIS SETS, FREE SCF ALGORITHM, ANO BASIS-SETS, 2ND ROW ATOMS, WAVE-FUNCTIONS, BENCHMARK CALCULATIONS, WATER DIMER, INTERMOLECULAR INTERACTIONS, SYSTEMATIC SEQUENCES",

author = "{Van Mourik}, Tanja and Wilson, {Angela K.} and Peterson, {Kirk A.} and Woon, {David E.} and {Dunning, Jr.}, {Thom H.}",

year = "1999",

language = "English",

isbn = "978-0-12-034831-2",

series = "Advances in Quantum Chemistry",

publisher = "Academic Press/Elsevier ",

pages = "105--135",

editor = "R. McWeeny and P. Grout and J. Maruani and Y. Smeyers and S. Wilson",

booktitle = "Quantum Systems in Chemistry and Physics Part I",

address = "United States",

note = "2nd European Workshop on Quantum Systems in Chemistry and Physics ; Conference date: 06-04-1997 Through 09-04-1997",

}

Van Mourik, T, Wilson, AK, Peterson, KA, Woon, DE & Dunning, Jr., TH 1999, The effect of basis set superposition error (BSSE) on the convergence of molecular properties calculated with the correlation consistent basis sets. in R McWeeny, P Grout, J Maruani, Y Smeyers & S Wilson (eds), Quantum Systems in Chemistry and Physics Part I. Advances in Quantum Chemistry, vol. 31, Academic Press/Elsevier , pp. 105-135, 2nd European Workshop on Quantum Systems in Chemistry and Physics , Oxford, United Kingdom, 6/04/97.

The effect of basis set superposition error (BSSE) on the convergence of molecular properties calculated with the correlation consistent basis sets. / Van Mourik, Tanja; Wilson, Angela K.; Peterson, Kirk A. et al.
Quantum Systems in Chemistry and Physics Part I. ed. / R. McWeeny; P. Grout; J. Maruani; Y. Smeyers; S. Wilson. Academic Press/Elsevier , 1999. p. 105-135 (Advances in Quantum Chemistry; Vol. 31).

Research output: Chapter in Book/Report/Conference proceeding › Chapter

TY - CHAP

T1 - The effect of basis set superposition error (BSSE) on the convergence of molecular properties calculated with the correlation consistent basis sets

AU - Van Mourik, Tanja

AU - Wilson, Angela K.

AU - Peterson, Kirk A.

AU - Woon, David E.

AU - Dunning, Jr., Thom H.

PY - 1999

Y1 - 1999

KW - CONFIGURATION-INTERACTION CALCULATIONS

KW - GAUSSIAN-BASIS SETS

KW - FREE SCF ALGORITHM

KW - ANO BASIS-SETS

KW - 2ND ROW ATOMS

KW - WAVE-FUNCTIONS

KW - BENCHMARK CALCULATIONS

KW - WATER DIMER

KW - INTERMOLECULAR INTERACTIONS

KW - SYSTEMATIC SEQUENCES

M3 - Chapter

SN - 978-0-12-034831-2

T3 - Advances in Quantum Chemistry

SP - 105

EP - 135

BT - Quantum Systems in Chemistry and Physics Part I

A2 - McWeeny, R.

A2 - Grout, P.

A2 - Maruani, J.

A2 - Smeyers, Y.

A2 - Wilson, S.

PB - Academic Press/Elsevier

T2 - 2nd European Workshop on Quantum Systems in Chemistry and Physics

Y2 - 6 April 1997 through 9 April 1997

ER -

Van Mourik T, Wilson AK, Peterson KA, Woon DE, Dunning, Jr. TH. The effect of basis set superposition error (BSSE) on the convergence of molecular properties calculated with the correlation consistent basis sets. In McWeeny R, Grout P, Maruani J, Smeyers Y, Wilson S, editors, Quantum Systems in Chemistry and Physics Part I. Academic Press/Elsevier . 1999. p. 105-135. (Advances in Quantum Chemistry).