SAPT A Program for Many Body Symmetry Adapted Perturbation Theory Calculations of Intermolecular Interaction Energies
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منابع مشابه
Accurate Intermolecular Interactions at Dramatically Reduced Cost: XPol+SAPT with Empirical Dispersion
An efficient, monomer-based electronic structure method is introduced for computing noncovalent interactions in molecular and ionic clusters. It builds upon our explicit polarization plus symmetry-adapted perturbation theory approach, XPol+SAPT (XPS), but replaces the problematic and expensive sum-over-states dispersion terms with empirical potentials. This modification reduces the scaling from...
متن کاملAn improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method.
We recently introduced a low-cost quantum chemistry method for computing intermolecular interactions, combining a monomer-based self-consistent field calculation (the "explicit polarization" method, XPol) with pairwise-additive symmetry adapted perturbation theory (SAPT). The method uses Kohn-Sham (KS) orbitals in the SAPT formalism but replaces the SAPT dispersion and exchange-dispersion terms...
متن کاملSymmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals.
The performance of second-order symmetry-adapted perturbation theory (SAPT) calculations using Kohn-Sham (KS) orbitals is evaluated against benchmark results for intermolecular interactions. Unlike previous studies of this "SAPT(KS)" methodology, the present study uses non-empirically tuned long-range corrected (LRC) functionals for the monomers. The proper v xc (r)→0 asymptotic limit is achiev...
متن کاملInteraction potential for water dimer from symmetry-adapted perturbation theory based on density functional description of monomers.
A new six-dimensional interaction potential for the water dimer has been obtained by fitting interaction energies computed at 2510 geometries using a variant of symmetry-adapted perturbation theory (SAPT) based on density functional theory (DFT) description of monomers, referred to as SAPT(DFT). The stationary points, second virial coefficient, vibration-rotation-tunneling spectrum, and structu...
متن کاملAccurate and efficient quantum chemistry calculations for noncovalent interactions in many-body systems: the XSAPT family of methods.
We present an overview of "XSAPT", a family of quantum chemistry methods for noncovalent interactions. These methods combine an efficient, iterative, monomer-based approach to computing many-body polarization interactions with a two-body version of symmetry-adapted perturbation theory (SAPT). The result is an efficient method for computing accurate intermolecular interaction energies in large n...
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