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Four-component relativistic state-specific multireference perturbation theory with a simplified treatment of static correlation

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dc.contributor.author Ghosh, A
dc.contributor.author Sinha Ray, Suvonil
dc.contributor.author Chaudhuri, R. K
dc.contributor.author Chattopadhyay, Sudip
dc.date.accessioned 2020-11-14T07:02:50Z
dc.date.available 2020-11-14T07:02:50Z
dc.date.issued 2017-02-23
dc.identifier.citation Journal of Physical Chemistry A, Vol. 121, No. 07, pp. 1487-1501 en_US
dc.identifier.issn 1089-5639
dc.identifier.uri http://prints.iiap.res.in/handle/2248/6990
dc.description Restricted Access © American Chemical Society http://dx.doi.org/10.1021/acs.jpca.6b11348 en_US
dc.description.abstract The relativistic multireference (MR) perturbative approach is one of the most successful tools for the description of computationally demanding molecular systems of heavy elements. We present here the ground state dissociation energy surfaces, equilibrium bond lengths, harmonic frequencies, and dissociation energies of Ag2, Cu2, Au2, and I2 computed using the four-component (4c) relativistic spinors based state-specific MR perturbation theory (SSMRPT) with improved virtual orbital complete active space configuration interaction (IVO-CASCI) functions. The IVO-CASCI method is a simple, robust, useful and lower cost alternative to the complete active space self-consistent field approach for treating quasidegenerate situations. The redeeming features of the resulting method, termed as 4c-IVO-SSMRPT, lies in (i) manifestly size-extensivity, (ii) exemption from intruder problems, (iii) the freedom of convenient multipartitionings of the Hamiltonian, (iv) flexibility of the relaxed and unrelaxed descriptions of the reference coefficients, and (v) manageable cost/accuracy ratio. The present method delivers accurate descriptions of dissociation processes of heavy element systems. Close agreement with reference values has been found for the calculated molecular constants indicating that our 4c-IVOSSMRPT provides a robust and economic protocol for determining the structural properties for the ground state of heavy element molecules with eloquent MR character as it treats correlation and relativity on equal footing. en_US
dc.language.iso en en_US
dc.publisher American Chemical Society en_US
dc.title Four-component relativistic state-specific multireference perturbation theory with a simplified treatment of static correlation en_US
dc.type Article en_US


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