Second quantization and exchange perturbation theory for intermolecular interactions. the basis set superposition error problem

1991 ◽  
Vol 232 ◽  
pp. 51-63 ◽  
Author(s):  
Péter R. Surján ◽  
István Mayer
Keyword(s):  
Perturbation Theory ◽  
Intermolecular Interactions ◽  
Basis Set ◽  
Second Quantization ◽  
Basis Set Superposition Error

Proper correction for the basis set superposition error in SCF calculations of intermolecular interactions

1987 ◽  
Vol 61 (1) ◽  
pp. 233-247 ◽  
Author(s):  
Maciej Gutowski ◽  
Frans B. Van Duijneveldt ◽  
Grzegorz Chałasiński ◽  
Lucjan Piela
Keyword(s):  
Intermolecular Interactions ◽  
Basis Set ◽  
Basis Set Superposition Error ◽  
Scf Calculations

scholarly journals Halogen Interactions in Halogenated Oxindoles: Crystallographic and Computational Investigations of Intermolecular Interactions

Molecules ◽  
2021 ◽  
Vol 26 (18) ◽  
pp. 5487
Author(s):  
Rodrigo A. Lemos Silva ◽  
Demetrio A. da Silva Filho ◽  
Megan E. Moberg ◽  
Ted M. Pappenfus ◽  
Daron E. Janzen
Keyword(s):  
Interaction Energy ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Basis Set ◽  
Interaction Energies ◽  
Functional Theory ◽  
Basis Set Superposition Error ◽  
Reduced Density Gradient ◽  
Moller Plesset ◽  
Reduced Density

X-ray structural determinations and computational studies were used to investigate halogen interactions in two halogenated oxindoles. Comparative analyses of the interaction energy and the interaction properties were carried out for Br···Br, C-H···Br, C-H···O and N-H···O interactions. Employing Møller–Plesset second-order perturbation theory (MP2) and density functional theory (DFT), the basis set superposition error (BSSE) corrected interaction energy (Eint(BSSE)) was determined using a supramolecular approach. The Eint(BSSE) results were compared with interaction energies obtained by Quantum Theory of Atoms in Molecules (QTAIM)-based methods. Reduced Density Gradient (RDG), QTAIM and Natural bond orbital (NBO) calculations provided insight into possible pathways for the intermolecular interactions examined. Comparative analysis employing the electron density at the bond critical points (BCP) and molecular electrostatic potential (MEP) showed that the interaction energies and the relative orientations of the monomers in the dimers may in part be understood in light of charge redistribution in these two compounds.

scholarly journals THEORETICAL STUDY ON THE INTERMOLECULAR INTERACTIONS OF 1,1-DIAMINO-2,2-DINITROETHYLENE WITH NH3 AND H2O

2019 ◽  
Vol 49 (4) ◽  
pp. 241-248
Author(s):  
Hongchen Du ◽  
Y. Liu ◽  
J. Liu
Keyword(s):  
Density Functional Theory ◽  
Interaction Energy ◽  
Intermolecular Interaction ◽  
Intermolecular Interactions ◽  
Potential Energy Surfaces ◽  
Density Functional ◽  
Basis Set ◽  
Intermolecular Interaction Energy ◽  
Functional Theory ◽  
Basis Set Superposition Error

Density Functional Theory (DFT) and dispersion-corrected density functional theory (DFT-D) were used to study the intermolecular interactions of 1,1-diamino-2,2-dinitroethylene FOX-7/NH3and FOX-7/H2O supermolecules. The geometries optimized from DFT and DFT-D methods are similar.Six optimized supermolecules were characterized to be local energy minima on potential energy surfaces without imaginary frequencies. The intermolecular interaction energy (binding energy) was calculated with basis set superposition error (BSSE) correction. The largest corrected intermolecular interaction energy is FOX-7/NH3 (-43.76 kJ×mol-1), indicating that the interaction between FOX-7 and NH3 is stronger than that of FOX-7/H2O. The same conclusion is obtained from the studies on the infrared spectrum and frontier orbitals.

Sign in / Sign up

Export Citation Format

Share Document