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\begin{document}

\title{A BSSE-free second-order perturbation theory from Hermitian CHA-SCF
Canonic Orbitals}



\author[1]{Pedro Salvador Sedano}%
\author[2]{Istvan Mayer}%
\affil[1]{Universitat de Girona}%
\affil[2]{Research Centre for Natural Sciences, Hungarian Academy of Sciences}%


\vspace{-1em}



  
  \date{May 15, 2024}


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\begin{abstract}
We present an alternative perturbational approach free of basis set
superposition error (BSSE) within the framework of the Chemical
Hamiltonian Approach (CHA). The new formulation (CHA-S-MP2) is based on
canonic (and orthogonal) CHA orbitals obtained from a hermitized CHA
Fock operator. The final expression shows a considerable simplification
of the method as compared to the previous CHA-MP2 formalism. In the
present formulation only two four-index transformations are necessary so
that the computational cost of the CHA-S-MP2 calculation is just twice
that of a conventional uncorrected MP2 calculation. Also, contrary to
the counterpoise method, the computational cost doesn't depend on the
number of interacting fragments. Numerical full geometry optimizations
of water and hydrogen fluoride dimers and potential energy surfaces for
helium and argon dimers for several basis sets are presented. The
present method is compared to both the counterpoise and previous CHA-MP2
BSSE correction schemes, showing a remarkable agreement between all
three methods. However, the wrong behavior using the aug-cc-pVDZ basis
set indicates that the present method is not as robust as the original
non-hermitian CHA-MP2 formulation.%
\end{abstract}%



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