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4 papers · 2 filters
Singling Out Dynamic and Nondynamic Correlation
Mireia Via-Nadal, Mauricio Rodríguez-Mayorga, Eloy Ramos-Cordoba +1
The correlation part of the pair density is separated into two components, one of them being predominant at short electronic ranges and the other at long ranges. The analysis of th…
Performance of the NOF-MP2 method in hydrogen abstraction reactions
Xabier Lopez, Mario Piris
The recently proposed natural orbital functional second-order Møller-Plesset (NOF-MP2) method is capableof achieving both dynamic and static correlation even for those systems with…
Local descriptors of dynamic and nondynamic correlation
Eloy Ramos-Cordoba, Eduard Matito
Quantitatively accurate electronic structure calculations rely on the proper description of electron correlation. A judicious choice of the approximate quantum chemistry method dep…
Natural orbital functional for spin-polarized periodic systems
Raul Quintero-Monsebaiz, Ion Mitxelena, Mauricio Rodríguez-Mayorga +2
Natural orbital functional theory is considered for systems with one or more unpaired electrons. An extension of the Piris natural orbital functional (PNOF) based on electron pairi…