Advanced search
Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 54, 1985 - Issue 5
Submit an article Journal homepage
28
Views
43
CrossRef citations to date
0
Altmetric
Original Articles

Dimer centred basis set in the calculations of the first-order interaction energy with CI wavefunction

The He dimerFootnote†

This work was partly supported by the Polish Academy of Sciences within the project MR.I.9.

Grzegorz Chałasiński Department of Chemistry, University of Warsaw, Pasteura 1, 02-093, Warsaw, Poland; Theoretical Chemistry Group, University of Utrecht, Padualaan 8, De Uithof, Utrecht, The Netherlands
&
Maciej Gutowski Department of Chemistry, University of Warsaw, Pasteura 1, 02-093, Warsaw, Poland
Pages 1173-1184 | Received 19 Jul 1984, Accepted 03 Dec 1984, Published online: 23 Aug 2006

Citations (43)

Keep up to date with the latest research on this topic with citation updates for this article.

Subscribe to citation updates

Read on this site (5)

Anna Kaczmarek, Andrzej J. Sadlej & Jerzy Leszczynski. (2006) First-order interaction energies and the basis set truncation effects. Molecular Physics 104:3, pages 395-407.
Read now
R.J. Vos, F.B. Van Duijneveldt & J.H. Van Lenthe. (1989) Balance in interaction energy calculations. Molecular Physics 67:5, pages 1011-1020.
Read now
W. Rijks, M. Gerritsen & P.E.S. Wormer. (1989) Computation of the short range repulsion energy from correlated monomer wavefunctions in van der Waals dimers containing He, Ne, and N2 . Molecular Physics 66:5, pages 929-953.
Read now
G. Chałasiński & M.M. Szcześniak. (1988) On the connection between the supermolecular Møller-Plesset treatment of the interaction energy and the perturbation theory of intermolecular forces. Molecular Physics 63:2, pages 205-224.
Read now
Grzegorz Chałasiński. (1986) Intramolecular correlation correction to the first-order interaction energy between H2 molecules and its influence on the H2-H2 potential surface. Molecular Physics 57:2, pages 427-439.
Read now

Articles from other publishers (38)

Bartosz Błasiak, Joanna D. Bednarska, Marta Chołuj, Robert W. Góra & Wojciech Bartkowiak. (2020) Ab initio effective one‐electron potential operators: Applications for charge‐transfer energy in effective fragment potentials . Journal of Computational Chemistry 42:6, pages 398-411.
Crossref
Bartłomiej Skwara, Wojciech Bartkowiak & Daniel Luiz Da Silva. (2008) On the basis set superposition error in supermolecular calculations of interaction-induced electric properties: many-body components. Theoretical Chemistry Accounts 122:3-4, pages 127-136.
Crossref
Anna Kaczmarek, Andrzej J. Sadlej & Jerzy Leszczynski. (2004) Monomer basis-set truncation effects in calculations of interaction energies: A model study. The Journal of Chemical Physics 120:17, pages 7837-7848.
Crossref
Tanja van Mourik, Robert Jan Vos, Joop H. van Lenthe & Frans B. van Duijneveldt. (1998) Removal of dependencies from nearly complete basis sets. Calculations on the helium dimer. International Journal of Quantum Chemistry 63:4, pages 805-815.
Crossref
Rudolf Burcl, Grzegorz Chal/asiński, Robert Bukowski & Mal/gorzata M. Szczȩśniak. (1995) On the role of bond functions in interaction energy calculations: Ar⋅⋅⋅HCl, Ar⋅⋅⋅H2O, (HF)2. The Journal of Chemical Physics 103:4, pages 1498-1507.
Crossref
Tanja van Mourik & Joop H. van Lenthe. (1995) Benchmark full configuration interaction calculations on the helium dimer. The Journal of Chemical Physics 102:19, pages 7479-7483.
Crossref
B. Kukawska-Tarnawska, G. Chal/asiński & K. Olszewski. (1994) Structure and energetics of van der Waals complexes of carbon monoxide with rare gases. He–CO and Ar–CO. The Journal of Chemical Physics 101:6, pages 4964-4974.
Crossref
Masanori Tachikawa & Kaoru Iguchi. (1994) Nonadditivity effects in the molecular interactions of H2O and HF trimers by the symmetry-adapted perturbation theory. The Journal of Chemical Physics 101:4, pages 3062-3072.
Crossref
Robert Moszynski, Bogumil Jeziorski, Stanislaw Rybak, Krzysztof Szalewicz & Hayes L. Williams. (1994) Many-body theory of exchange effects in intermolecular interactions. Density matrix approach and applications to He–F−, He–HF, H2–HF, and Ar–H2 dimers. The Journal of Chemical Physics 100:7, pages 5080-5092.
Crossref
Masanori Tachikawa, Kazunari Suzuki, Kaoru Iguchi & Tomoo Miyazaki. (1994) Symmetry-adapted perturbation theory of the intramonomer correlation effects in intermolecular forces. The Journal of Chemical Physics 100:3, pages 1995-2009.
Crossref
Robert Moszynski, Bogumil/ Jeziorski & Krzysztof Szalewicz. (1994) Many-body theory of exchange effects in intermolecular interactions. Second-quantization approach and comparison with full configuration interaction results. The Journal of Chemical Physics 100:2, pages 1312-1325.
Crossref
Ernest R. Davidson & Subhas J. Chakravorty. (1994) A possible definition of basis set superposition error. Chemical Physics Letters 217:1-2, pages 48-54.
Crossref
Robert Moszynski, Bogumil/ Jeziorski, Artur Ratkiewicz & Stanisl/aw Rybak. (1993) Many-body perturbation theory of electrostatic interactions between molecules: Comparison with full configuration interaction for four-electron dimers. The Journal of Chemical Physics 99:11, pages 8856-8869.
Crossref
B. Kukawska-Tarnawska, G. Chałasiński & M.M. Szczȩśniak. (1993) Helium atom as a probe of molecular shape and properties: HeH2O complex. Journal of Molecular Structure 297, pages 313-325.
Crossref
Maciej Gutowski & Grzegorz Chal/asiński. (1993) Critical evaluation of some computational approaches to the problem of basis set superposition error. The Journal of Chemical Physics 98:7, pages 5540-5554.
Crossref
M. M. Szczȩśniak, G. Chal/asiński & S. M. Cybulski. (1992) Analysis of the intermolecular potential of Ar–CH4: An a b   i n i t i o study . The Journal of Chemical Physics 96:1, pages 463-469.
Crossref
Stanisl/aw Rybak, Bogumil/ Jeziorski & Krzysztof Szalewicz. (1991) Many-body symmetry-adapted perturbation theory of intermolecular interactions. H2O and HF dimers. The Journal of Chemical Physics 95:9, pages 6576-6601.
Crossref
G. Chal/asiński, M. M. Szczȩśniak & B. Kukawska-Tarnawska. (1991) Ab initio study of intermolecular potential for ArHCl . The Journal of Chemical Physics 94:10, pages 6677-6685.
Crossref
M. Caffarel & O. Hess. (1991) Quantum Monte Carlo perturbation calculations of interaction energies. Physical Review A 43:5, pages 2139-2151.
Crossref
G. Chal/asiński, M. M. Szczȩśniak & S. Scheiner. (1991) A b   i n i t i o study of the intermolecular potential of Ar–H2O . The Journal of Chemical Physics 94:4, pages 2807-2816.
Crossref
Steve Scheiner. 1991. Theoretical Treatment of Large Molecules and Their Interactions. Theoretical Treatment of Large Molecules and Their Interactions 171 227 .
Steve Scheiner. 1991. Theoretical Models of Chemical Bonding. Theoretical Models of Chemical Bonding 171 227 .
R. J. Vos, J. H. van Lenthe & F. B. van Duijneveldt. (1990) Convergence to the configuration-set limit in multireference configuration-interaction calculations on the He dimer. The Journal of Chemical Physics 93:1, pages 643-651.
Crossref
P. Jankowski, B. Jeziorski, S. Rybak & K. Szalewicz. (1990) Symmetry-adapted perturbation theory calculation of the intra-atomic correlation contribution to the short-range repulsion of helium atoms. The Journal of Chemical Physics 92:12, pages 7441-7447.
Crossref
S. M. Cybulski, G. Chal/asiński & R. Moszyński. (1990) On decomposition of second-order Mo/ller–Plesset supermolecular interaction energy and basis set effects. The Journal of Chemical Physics 92:7, pages 4357-4363.
Crossref
G. Chal/asiński, S. M. Cybulski, M. M. Szczȩśniak & S. Scheiner. (1989) Analysis of the potential energy surface of Ar–NH3. The Journal of Chemical Physics 91:12, pages 7809-7817.
Crossref
S. Rybak, K. Szalewicz & B. Jeziorski. (1989) An accurate calculation of the first-order interaction energy for the helium dimer. The Journal of Chemical Physics 91:8, pages 4779-4784.
Crossref
B. Jeziorski, R. Moszynski, S. Rybak & K. Szalewicz. 1989. Many-Body Methods in Quantum Chemistry. Many-Body Methods in Quantum Chemistry 65 94 .
Krzysztof Szalewicz, Samuel J. Cole, Wl/odzimierz Kol/os & Rodney J. Bartlett. (1988) A theoretical study of the water dimer interaction. The Journal of Chemical Physics 89:6, pages 3662-3673.
Crossref
J.H. Van Lenthe, R.J. Vos, J.G.C.M. Van Duijneveldt-Van De Rijdt & F.B. Van Duijneveldt. (1988) An accurate ab initio calculation of the He2 potential curve. Chemical Physics Letters 143:5, pages 435-438.
Crossref
Grzegorz Chal/asiński, David J. Funk, Jack Simons & W. H. Breckenridge. (1987) Mo/ller–Plesset perturbation theory for van der Waals complexes bound by electron correlation effects: Ground states of the Ar and Mg dimers. The Journal of Chemical Physics 87:6, pages 3569-3579.
Crossref
Zdzislaw Latajka & Steve Scheiner. (2004) Basis sets for molecular interactions. 1. Construction and tests on (HF) 2 and (H 2 O) 2 . Journal of Computational Chemistry 8:5, pages 663-673.
Crossref
Stanislaw Rybak, Krzysztof Szalewicz, Bogumil Jeziorski & Michal Jaszunski. (1987) Intraatomic correlation effects for the He–He dispersion and exchange–dispersion energies using explicitly correlated Gaussian geminals. The Journal of Chemical Physics 86:10, pages 5652-5659.
Crossref
J. Sauer, P. Hobza, P. Čärsky & R. Zahradni'k. (1987) Applicability of the supermolecule MP2 approach to intermolecular interactions: He2 and Ne2. Chemical Physics Letters 134:6, pages 553-559.
Crossref
J. H. Van Lenthe, J. G. C. M. Duijneveldt-Van Devan Rijdt & F. B. Van Duijneveldt. 1987. Advances in Chemical Physics. Advances in Chemical Physics 521 566 .
Péter R. Śurján & Raymond A. Poirier. (1986) Intermolecular interactions using small basis sets: Perturbation theory calculations avoiding basis set superposition error. Chemical Physics Letters 128:4, pages 358-362.
Crossref
M. M. Szczȩśniak & Steve Scheiner. (1986) Correction of the basis set superposition error in SCF and MP2 interaction energies. The water dimer. The Journal of Chemical Physics 84:11, pages 6328-6335.
Crossref
M. Gutowski, J.H. Van Lenthe, J. Verbeek, F.B. Van Duijneveldt & G. Chałasinski. (1986) The basis set superposition error in correlated electronic structure calculations. Chemical Physics Letters 124:4, pages 370-375.
Crossref

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.