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We have developed a simplified coupled cluster (SCC) methodology, using the basic idea of scaled MP2 methods. The scheme has been applied to the coupled cluster double equations and implemented in three different non-iterative variants. This new method (especially the SCCD[3] variant, which utilizes a spin-resolved formalism) has been found to be very efficient and to yield an accurate approximation of the reference CCD results for both total and interaction energies of different atoms and molecules. Furthermore, we demonstrate that the equations determining the scaling coefficients for the SCCD[3] approach can generate non-empirical SCS-MP2 scaling coefficients which are in good agreement with previous theoretical investigations.
Royal Society of Chemistry
Publication date: 
1 Jan 2017

Szymon Śmiga, Eduardo Fabiano

Biblio References: 
Volume: 19 Issue: 44 Pages: 30249-30260
Physical Chemistry Chemical Physics