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The performance of the “thermodynamic fragment energy method” (FEM) in the context of natural orbital functional theory (NOFT) in its PNOF5 implementation is assessed. Two test cases are considered: the linear chains CnH2n+2 (n = 1, 10) and the hydrogen-bonded (FH)n (n = 1, 8) clusters. Calculations show a fast convergence of the PNOF5-FEM method, which allows the treatment of extended system...
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