FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2667956060> ?p ?o ?g. }

• W2667956060 endingPage "3524" @default.
• W2667956060 startingPage "3505" @default.
• W2667956060 abstract "Recent progress in the accurate calculation of noncovalent interactions has enabled density-functional theory (DFT) to model systems relevant in biological and supramolecular chemistry. The application of DFT methods using atom-centered Gaussian basis sets to large systems is limited by the number of basis functions required to accurately model thermochemistry and, in particular, weak intermolecular interactions. Basis set incompleteness error (BSIE) arising from the use of incomplete basis sets leads to erroneous intermolecular energies, bond dissociation energies, and structures. In this article, we develop a correction for BSIE in DFT calculations using basis set incompleteness potentials (BSIP). BSIPs are atom-based one-electron potentials (ACPs) with the same functional form as effective core potentials (ECP) that are designed to correct the effects of BSIE in properties that are linear mappings of the energy. We present a systematic way of developing general, error-correcting ACPs and apply this technique to generate BSIPs for eight common elements in organic and biological systems (H, C, N, O, F, P, S, and Cl). Two BSIPs were optimized for use with the scaled MINI (MINIs) and MINIs(d) basis sets and were designed to correct for the impacts of BSIE on noncovalent binding energies and intra/intermolecular geometries. BSIPs developed for use with 6-31G*, pc-1, and 6-31+G** basis sets also correct for the effects of BSIE on bond dissociation energies, which enables the study of chemical reactions in very large systems. BSIPs can be used with any density functional in any electronic structure program that implements ECPs. Our BSIPs add very little to the computational cost provided an efficient ECP implementation is used. Our results support the use of BLYP-D3/MINIs-BSIP as a computationally inexpensive and more accurate alternative to other approaches (e.g., B3LYP/6-31G* and BP86/6-31G*) in protein and supramolecular structural studies." @default.
• W2667956060 created "2017-06-30" @default.
• W2667956060 creator A5029685120 @default.
• W2667956060 creator A5032015888 @default.
• W2667956060 date "2017-07-21" @default.
• W2667956060 modified "2023-10-16" @default.
• W2667956060 title "Transferable Atom-Centered Potentials for the Correction of Basis Set Incompleteness Errors in Density-Functional Theory" @default.
• W2667956060 cites W1496067501 @default.
• W2667956060 cites W1665040566 @default.
• W2667956060 cites W1964372234 @default.
• W2667956060 cites W1966245448 @default.
• W2667956060 cites W1970148666 @default.
• W2667956060 cites W1971275758 @default.
• W2667956060 cites W1971911950 @default.
• W2667956060 cites W1973934867 @default.
• W2667956060 cites W1975002236 @default.
• W2667956060 cites W1975515814 @default.
• W2667956060 cites W1979206729 @default.
• W2667956060 cites W1979534713 @default.
• W2667956060 cites W1981115583 @default.
• W2667956060 cites W1985122440 @default.
• W2667956060 cites W1986731219 @default.
• W2667956060 cites W1988091937 @default.
• W2667956060 cites W1993077801 @default.
• W2667956060 cites W1993720747 @default.
• W2667956060 cites W1994732149 @default.
• W2667956060 cites W2000798385 @default.
• W2667956060 cites W2001697650 @default.
• W2667956060 cites W2002322198 @default.
• W2667956060 cites W2002401010 @default.
• W2667956060 cites W2005220728 @default.
• W2667956060 cites W2006077442 @default.
• W2667956060 cites W2006787354 @default.
• W2667956060 cites W2008434752 @default.
• W2667956060 cites W2011196764 @default.
• W2667956060 cites W2017128337 @default.
• W2667956060 cites W2018120102 @default.
• W2667956060 cites W2019558303 @default.
• W2667956060 cites W2021767732 @default.
• W2667956060 cites W2023271753 @default.
• W2667956060 cites W2023807526 @default.
• W2667956060 cites W2024541462 @default.
• W2667956060 cites W2025274054 @default.
• W2667956060 cites W2029130189 @default.
• W2667956060 cites W2029300374 @default.
• W2667956060 cites W2029495454 @default.
• W2667956060 cites W2030993261 @default.
• W2667956060 cites W2033990154 @default.
• W2667956060 cites W2034827433 @default.
• W2667956060 cites W2037175745 @default.
• W2667956060 cites W2037570317 @default.
• W2667956060 cites W2038305447 @default.
• W2667956060 cites W2046412723 @default.
• W2667956060 cites W2047533157 @default.
• W2667956060 cites W2049996223 @default.
• W2667956060 cites W2052497365 @default.
• W2667956060 cites W2053415214 @default.
• W2667956060 cites W2055787813 @default.
• W2667956060 cites W2056794837 @default.
• W2667956060 cites W2058227417 @default.
• W2667956060 cites W2058363175 @default.
• W2667956060 cites W2060491737 @default.
• W2667956060 cites W2061311518 @default.
• W2667956060 cites W2063267830 @default.
• W2667956060 cites W2063713316 @default.
• W2667956060 cites W2064142965 @default.
• W2667956060 cites W2064798852 @default.
• W2667956060 cites W2066510699 @default.
• W2667956060 cites W2067194595 @default.
• W2667956060 cites W2068994203 @default.
• W2667956060 cites W2069006374 @default.
• W2667956060 cites W2069592571 @default.
• W2667956060 cites W2071085919 @default.
• W2667956060 cites W2071123242 @default.
• W2667956060 cites W2073687927 @default.
• W2667956060 cites W2074351048 @default.
• W2667956060 cites W2074974429 @default.
• W2667956060 cites W2078534636 @default.
• W2667956060 cites W2080864929 @default.
• W2667956060 cites W2082507509 @default.
• W2667956060 cites W2082680372 @default.
• W2667956060 cites W2082719796 @default.
• W2667956060 cites W2083223695 @default.
• W2667956060 cites W2084515899 @default.
• W2667956060 cites W2086957099 @default.
• W2667956060 cites W2092157292 @default.
• W2667956060 cites W2092265729 @default.
• W2667956060 cites W2092318634 @default.
• W2667956060 cites W2094642658 @default.
• W2667956060 cites W2094943128 @default.
• W2667956060 cites W2099629334 @default.
• W2667956060 cites W2101522948 @default.
• W2667956060 cites W2104904880 @default.
• W2667956060 cites W2106784956 @default.
• W2667956060 cites W2107360059 @default.
• W2667956060 cites W2111533830 @default.
• W2667956060 cites W2111705896 @default.
• W2667956060 cites W2111718889 @default.

• next