AN EFFICIENT PROCEDURE FOR DECOMPOSITION OF THE SCF INTERACTION ENERGY INTO COMPONENTS WITH REDUCED BASIS SET DEPENDENCE

Keywords

Counterpoise, Basis set, Chemistry, Interaction energy, Basis (linear algebra)

References

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• Nature of a hydride-halogen bond. A SAPT-, QTAIM-, and NBO-based study.定宣 三輪 — 2012
• Approximate Representation of the Molecular Electron Density: An Application to the Water Dimer and Solvated PositronKrzysztof Strasburger — 1998
• A theoretical study of protonated argon clusters: ArnH+ (n=1–7)Kalathingal T. Giju, Szczepan Roszak, Jerzy Leszczyński — 2002
• Microsolvation of N2H): the nature of interactions in N2H+-(H2)n (n = 1-14) complexes.Yinghong Sheng, Szczepan Roszak, Jerzy Leszczyński — 2004
• The structure and properties of H3+Arn (n=1–9) cationsMałgorzata A. Kaczorowska, Szczepan Roszak, Jerzy Leszczyński — 2000
• The molecular structures and nature of interactions in CH3+Arn(n=1–8) complexesRobert W. Góra, Szczepan Roszak, Jerzy Leszczyński — 2001
• I−H2O and its neutral precursors: Similarities and differencesMarek Kowal, Robert W. Góra, Szczepan Roszak — 2001
• Vibrational solvatochromism. III. Rigorous treatment of the dispersion interaction contribution.Bartosz Błasiak, Minhaeng Cho — 2015
• Dihydrogen bond and X–H…σ interaction as sub‐classes of hydrogen bondSławomir J. Grabowski — 2013
• Theoretical studies of strong hydrogen bondsS awomir J. Grabowski — 2006
• Molecular properties of protonated homogeneous and mixed carbon oxide and carbon dioxide clustersJarosław J. Szymczak, Szczepan Roszak, Robert W. Góra — 2003
• Efficient techniques for the decomposition of intermolecular interaction energy at SCF level and beyondW. Andrzej Sokalski, Szczepan Roszak — 1991
• First-order interaction energies and the basis set truncation effectsAnna Kaczmarek‐Kędziera, Andrzej J. Sadlej, Jerzy Leszczyński — 2006
• The micro-solvation of Na+: theoretical study of bonding characteristics in weakly bonded ArnNa+ (n=1–8) clustersKalathingal T. Giju, Szczepan Roszak, Robert W. Góra — 2004
• Quantitative analysis of intermolecular forces for hydrogen bond driven self-assembly of resorcinol and bis(pyridine) substituted ethylene cocrystals, before and after [2 + 2] dimerizationMehdi Zamani, Hossein A. Dabbagh — 2013
• Quantum chemical analysis of the interactions of transition state analogs with leucine aminopeptidaseJolanta Grembecka, W. Andrzej Sokalski, Paweł Kafarski — 2001
• Nature and magnitude of aromatic stacking of nucleic acid bases.Jiřı́ Šponer, Kevin E. Riley, Pavel Hobza — 2008
• Wide spectrum of H···H interactions : van der Waals contacts, dihydrogen bonds and covalencySławomir J. Grabowski, W. Andrzej Sokalski, Jerzy Leszczyński — 2007
• The structures and properties of cis‐ and trans‐MeCl2(NH3)2, Me=Pd and Pt complexes, in ground and excited states*Glake Hill, Robert W. Góra, Szczepan Roszak — 2001
• On reversible bonding of hydrogen molecules on platinum clusters.Paweł Szarek, Kousuke Urakami, Chenggang Zhou — 2009

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