Journal ArticleDOI
Extension of the "Cheap" Composite Approach to Noncovalent Interactions: The jun-ChS Scheme.
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A new variant of the so-called "cheap composite scheme" has been purposely developed for the evaluation of the interaction energy of non-covalent molecular complexes, with its various contributions being tested for a set of 15 systems using the accurate interaction energies reported in ref. 17.Abstract:
A new variant of the so-called “cheap” composite scheme has been purposely developed for the evaluation of the interaction energy of noncovalent molecular complexes, with its various contributions ...read more
Citations
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Computational molecular spectroscopy
Vincenzo Barone,Silvia Alessandrini,Malgorzata Biczysko,James R. Cheeseman,David C. Clary,Anne B. McCoy,Ryan J. DiRisio,Frank Neese,Mattia Melosso,Cristina Puzzarini +9 more
TL;DR: The Primer provides essential information about the characteristics, accuracy and limitations of current computational approaches used for modelling spectroscopic phenomena with a focus on estimating error bars, limitations and coupling interpretability to accuracy.
Journal ArticleDOI
The challenging playground of astrochemistry: an integrated rotational spectroscopy – quantum chemistry strategy
TL;DR: An integrated rotational spectroscopy - quantum chemistry approach for supporting radioastronomical observations and a computational strategy for contributing to the elucidation of chemical reactivity in the interstellar space are presented.
Journal ArticleDOI
Accurate Biomolecular Structures by the Nano-LEGO Approach: Pick the Bricks and Build Your Geometry.
TL;DR: In this article, the authors further enlarged the compilation of available semi-experimental (SE) equilibrium structures, now covering the most important fragments containing H, B, C, N, O, F, P, S, and Cl atoms collected in the new SE100 database.
Journal ArticleDOI
State-of-the-Art Quantum Chemistry Meets Variable Reaction Coordinate Transition State Theory to Solve the Puzzling Case of the H2S + Cl System.
TL;DR: The investigation of the puzzling case of the H2S + Cl system allowed us to present a robust approach for disclosing the thermochemistry and kinetics of reactions of atmospheric and astrophysical interest and there is no need to invoke any failure of the transition state theory, provided that sufficiently accurate quantum-chemical computations are performed.
Journal ArticleDOI
Development and Validation of a Parameter-Free Model Chemistry for the Computation of Reliable Reaction Rates.
TL;DR: In this paper, a recently developed model chemistry (jun-cheap) has been modified and proposed as an effective, reliable, and parameter-free scheme for the computation of accurate reaction rates with special reference to astrochemical and atmospheric processes.
References
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Journal ArticleDOI
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
TL;DR: The revised DFT-D method is proposed as a general tool for the computation of the dispersion energy in molecules and solids of any kind with DFT and related (low-cost) electronic structure methods for large systems.
Journal ArticleDOI
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
TL;DR: In this paper, a direct difference method for the computation of molecular interactions has been based on a bivariational transcorrelated treatment, together with special methods for the balancing of other errors.
Journal ArticleDOI
Effect of the damping function in dispersion corrected density functional theory
TL;DR: It is shown by an extensive benchmark on molecular energy data that the mathematical form of the damping function in DFT‐D methods has only a minor impact on the quality of the results and BJ‐damping seems to provide a physically correct short‐range behavior of correlation/dispersion even with unmodified standard functionals.
Journal ArticleDOI
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
TL;DR: In this paper, a reliable procedure for calculating the electron affinity of an atom and present results for hydrogen, boron, carbon, oxygen, and fluorine (hydrogen is included for completeness).
Journal ArticleDOI
Note on an Approximation Treatment for Many-Electron Systems
Chr. Møller,Milton S. Plesset +1 more
TL;DR: In this article, a perturbation theory for treating a system of n electrons in which the Hartree-Fock solution appears as the zero-order approximation was developed, and it was shown by this development that the first order correction for the energy and the charge density of the system is zero.