Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energyReportar como inadecuado


Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energy


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There has been much interest in cost-free improvements to second-order Moller-Plesset perturbation theory MP2 via scaling the same- and opposite-spin components of the correlation energy spin-component scaled MP2. By scaling the same- and opposite-spin components of the double excitation correlation energy from the coupled-cluster of single and double excitations CCSD method, similar improvements can be achieved. Optimized for a set of 48 reaction energies, scaling factors were determined to be 1.13 and 1.27 for the same- and opposite-spin components, respectively. Preliminary results suggest that the spin-component scaled CCSD SCS-CCSD method will outperform all MP2 type methods considered for describing intermolecular interactions. Potential energy curves computed with the SCS-CCSD method for the sandwich benzene dimer and methane dimer reproduce the benchmark CCSDT potential curves with errors of only a few hundredths of 1 kcal mol⁻¹ for the minima. The performance of the SCS-CCSD method suggests that it is a reliable, lower cost alternative to the CCSDT method.



COPE Publications -



Autor: Takatani, Tait - Hohenstein, Edward G. - Sherrill, C. David - -

Fuente: https://smartech.gatech.edu/







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