caa a22 4500 605487626 CHVBK 20210128100451.0 cr unu---uuuuu 210128e20151201xx s 000 0 eng 10.1007/s00214-015-1756-x doi (NATIONALLICENCE)springer-10.1007/s00214-015-1756-x PNOF5 calculations based on the "thermodynamic fragment energy method”: C n H2 n +2 ( n =1, 10) and (FH) n ( n =1, 8) as test cases [Elektronische Daten] [Xabier Lopez, Mario Piris] 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 C n H2n+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 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. The Author(s), 2015 Natural orbital functional theory nationallicence Fragment energy method nationallicence APSG wavefunction nationallicence Lopez Xabier Kimika Fakultatea, Euskal Herriko Unibertsitatea UPV/EHU, 1072, 20080, Donostia, Euskadi, Spain aut Piris Mario Kimika Fakultatea, Euskal Herriko Unibertsitatea UPV/EHU, 1072, 20080, Donostia, Euskadi, Spain aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/12(2015-12-01), 1-7 1432-881X 134:12<1 2015 134 214 https://doi.org/10.1007/s00214-015-1756-x text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1756-x text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Lopez Xabier Kimika Fakultatea, Euskal Herriko Unibertsitatea UPV/EHU, 1072, 20080, Donostia, Euskadi, Spain aut NATIONALLICENCE 700 1- Piris Mario Kimika Fakultatea, Euskal Herriko Unibertsitatea UPV/EHU, 1072, 20080, Donostia, Euskadi, Spain aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/12(2015-12-01), 1-7 1432-881X 134:12<1 2015 134 214