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Dec 20, 2018
Chemical Physics

In this work we have presented a novel technique, analogous to the counterpoise correction in the Boys-Bernardi scheme, to restore size consistency and eliminate basis set superposition error in explicitly correlated electronic structure calculation…

Size consistency and counterpoise correction in explicitly correlated…

Explicitly correlated calculations of interaction energies with wave functions that include all interparticle distances have suffered so far from the…
Jun 07, 2014
Chemical Physics

Asymptotics of the exchange splitting energy for a diatomic molecular…

The exchange splitting energy $J$ of the lowest \emph{gerade} and \emph{ungerade} states of the H$_2^+$ molecular ion was calculated using a volume i…
Dec 13, 2010
Chemical Physics

Long-range interactions between an atom in its ground S state and an …

Theory of long-range interactions between an atom in its ground S state and a linear molecule in a degenerate state with a non-zero projection of the…
Mar 20, 2012
Chemical Physics

Rovibrational dynamics of the strontium molecule in the A^1Σ_u^+, c…

State-of-the-art ab initio techniques have been applied to compute the potential energy curves for the electronic states in the A^1\Sigma_u^+, c^3\Pi…
Jan 15, 2016
Chemical Physics
Atomic Physic

Convergence properties of the multipole expansion of the exchange c…

The conventional surface integral formula $J_{\rm surf}[\Phi]$ and an alternative volume integral formula $J_{\rm var}[\Phi]$ are used to compute the…
May 13, 2018
Atomic Physic

Correlation energies for many-electron atoms with explicitly correlat…

In this work we propose a novel composite method for accurate calculation of the energies of many-electron atoms. The dominant contribution to the en…
May 10, 2019
Chemical Physics

Complete basis set extrapolation of electronic correlation energies …

In this communication we present a method of complete basis set (CBS) extrapolation of correlation energies obtained with a systematic sequence of on…
May 13, 2018
Chemical Physics

Dispersion energy of symmetry-adapted perturbation theory from expl…

Methods of the explicitly correlated F12 approach are applied to the problem of calculating the uncoupled second-order dispersion energy in symmetry-…
Jul 23, 2016
Chemical Physics

Determination of the exchange interaction energy from the polarizatio…

The exchange contribution to the energy of the hydrogen atom interacting with a proton is calculated from the polarization expansion of the wave func…
Aug 17, 2011
Chemical Physics

Rovibrational interactions in linear triatomic molecules: a theoretic…

A variational solution to the rovibrational problem in curvilinear vibrational coordinates has been implemented and used to investigate the nuclear m…
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