PNOF5 calculations based on the “thermodynamic fragment energy method”: \(\mathrm{C}_{n}\mathrm{H}_{2n+2}(n=1,10)\) and \(\mathrm{(FH)}_{n}(n=1, 8)\) as test cases

  • Xabier LopezEmail author
  • Mario Piris
Part of the Highlights in Theoretical Chemistry book series (HITC, volume 12)


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 \(\mathrm{C}_{n}\mathrm{H}_{2n+2}(n=1,10)\) and the hydrogen-bonded \(\mathrm{(FH)}_{n}(n=1, 8)\) clusters. Calculations show a fast convergence of the PNOF5-FEM method, which allows the treatment of extended system at a fractional cost of the whole calculation. We show that this type of methodologies could expand the range of systems achievable by NOFT due to the significant reduction in the computational cost.


Natural orbital functional theory Fragment energy method APSG wavefunction 


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Copyright information

© Springer-Verlag Berlin Heidelberg 2016

Authors and Affiliations

  1. 1.Kimika FakultateaEuskal Herriko Unibertsitatea UPV/EHUDonostiaSpain
  2. 2.Donostia International Physics Center (DIPC)DonostiaSpain
  3. 3.IKERBASQUE, Basque Foundation for ScienceBilbaoSpain

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