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Coupled Cluster Treatment Of Intramonomer Correlation Effects In Intermolecular Interactions

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Recent Progress in Coupled Cluster Methods

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 11))

Abstract

An adequate account of the effects of intramonomer correlation is indispensable to obtain an accurate representation of intermolecular potentials in symmetry-adapted perturbation theory (SAPT) calculations. These intramonomer correlation effects have initially been taken into account by employing Mø ller-Plesset perturbation theory, i.e., using the SAPT(MP) method, and more recently by applying density functional theory within the SAPT(DFT) approach. In this review a new approach, called SAPT(CC), is presented, in which the intramonomer correlation effects are treated by coupled cluster (CC) theory. Specifically, in the SAPT(CC) method each interaction energy component predicted by SAPT is expressed via monomer properties (density matrices, density susceptibilities and their generalizations) obtained from coupled cluster theory. In practice, the expectation-value approach to coupled cluster properties has been found most useful. The SAPT(CC) approach was implemented in practice at the SAPT(CCSD) level by including only singly and doubly excited parts of the cluster operator. At this level, the theory is exact for the interaction of two-electron monomers, i.e., takes into account (connected) triple and quadruple excitation contributions appearing in the supermolecular CC calculations of the interaction energy. The results obtained thus far using the SAPT(CCSD) approach are reviewed and compared with results of the corresponding SAPT(MP) and SAPT(DFT) treatments. The quality of the SAPT(CCSD) method is also examined by comparison with high-level supermolecular calculations performed using the CCSD(T), CCSDT(Q) and CCSDTQ methods.

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Notes

  1. 1.

    The uncoupled KS exchange-induction and exchange-dispersion energies are then corrected by a scaling procedure to estimate the coupling effect.

  2. 2.

    It is worthwhile to note thatv(i,j), unlike the pure interelectron repulsion operator\(r^{-1}_{ij}\), is nonsymmetric, i.e.\(v(i,j)\neq v(j,i)\).

  3. 3.

    A convention for denoting occupied spinorbitals by lettersi,j,k,l, virtual ones – bya,b,c,d, and generic byp,q,r,s will be used in the following.

  4. 4.

    For the exchange-induction energy a scaling procedure has been proposed to estimate the missing intramonomer correlation part,\(^t\mbox{}E^{(22)}_\mathrm{exch-ind}= \frac{^t\mbox{}E^{(22)}_\mathrm{ind}}{E^{(20)}_\mathrm{ind,resp}} E^{(20)}_\mathrm{exch-ind,resp}\). 4

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Acknowledgment

The author thanks Prof. BogumiłJeziorski for reading and commenting on the manuscript.

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  1. Faculty of Chemistry, University of Warsaw, 02-093, Warsaw, Poland

    Tatiana Korona

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  1. Tatiana Korona
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Correspondence to Tatiana Korona .

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  1. ASCR Praha J. Heyrovsky Inst. Physical Chemistry, Praha 8, Czech Republic

    Petr Cársky

  2. Dept. Applied Mathematics, University of Waterloo Fac. Mathematics, Waterloo, Ontario, Canada

    Josef Paldus

  3. ASCR Praha J. Heyrovsky Inst. Physical Chemistry, Praha 8, Czech Republic

    Jirí Pittner

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Korona, T. (2010). Coupled Cluster Treatment Of Intramonomer Correlation Effects In Intermolecular Interactions. In: Cársky, P., Paldus, J., Pittner, J. (eds) Recent Progress in Coupled Cluster Methods. Challenges and Advances in Computational Chemistry and Physics, vol 11. Springer, Dordrecht. https://doi.org/10.1007/978-90-481-2885-3_11

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