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
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| 003 | CHVBK | ||
| 005 | 20210128100451.0 | ||
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| 008 | 210128e20151201xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00214-015-1756-x |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1756-x | ||
| 245 | 0 | 0 | |a 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 |h [Elektronische Daten] |c [Xabier Lopez, Mario Piris] |
| 520 | 3 | |a 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. | |
| 540 | |a The Author(s), 2015 | ||
| 690 | 7 | |a Natural orbital functional theory |2 nationallicence | |
| 690 | 7 | |a Fragment energy method |2 nationallicence | |
| 690 | 7 | |a APSG wavefunction |2 nationallicence | |
| 700 | 1 | |a Lopez |D Xabier |u Kimika Fakultatea, Euskal Herriko Unibertsitatea UPV/EHU, 1072, 20080, Donostia, Euskadi, Spain |4 aut | |
| 700 | 1 | |a Piris |D Mario |u Kimika Fakultatea, Euskal Herriko Unibertsitatea UPV/EHU, 1072, 20080, Donostia, Euskadi, Spain |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/12(2015-12-01), 1-7 |x 1432-881X |q 134:12<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1756-x |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1756-x |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Lopez |D Xabier |u Kimika Fakultatea, Euskal Herriko Unibertsitatea UPV/EHU, 1072, 20080, Donostia, Euskadi, Spain |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Piris |D Mario |u Kimika Fakultatea, Euskal Herriko Unibertsitatea UPV/EHU, 1072, 20080, Donostia, Euskadi, Spain |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/12(2015-12-01), 1-7 |x 1432-881X |q 134:12<1 |1 2015 |2 134 |o 214 | ||