FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2323218728> ?p ?o ?g. }

• W2323218728 endingPage "87" @default.
• W2323218728 startingPage "76" @default.
• W2323218728 abstract "A parallel implementation of the recently developed local pair natural orbital coupled electron pair approximation (LPNO-CEPA/n, n = Version 1, 2, or 3) and the corresponding LPNO coupled cluster method with single- and double excitations (LPNO−CCSD) is described. A detailed analysis alongside pseudocode is presented for the most important computational steps. The scaling with respect to the number of processors is reasonable and speedups of about 10 with 14 processors have been found in benchmark calculations (wall-clock time). The most important factor limiting the efficiency of the scaling with respect to the number of processors is probably the limited bandwidth of the presently prevailing multicore machines. The parallel LPNO methods were applied to study weak intermolecular interactions. Initially, the well-established S22 set of molecules was studied. The mean absolute error resulting from the use of the LPNO-CEPA/1 method relative to the most recent CCSD(T) reference data is found to be 0.24 kcal/mol. Thus, LPNO-CEPA/1 holds great promise for the efficient ab initio treatment of weak intermolecular interactions. In order to demonstrate the applicability of the methods to real systems, a two-dimensional potential energy surface for a trimer of 2,4-dihydroxy-3-acetyl-6-methyl acetophenone [C11H12O4] (81 atoms, 1296 basis functions, 133 single points) has been calculated with the LPNO-CEPA/1 method. In this system, a clear distinction can be made between hydrogen bonding and π−π interactions. The global minimum on the PES obtained from the calculations agrees excellently with the experimentally determined crystal structure. By contrast, popular density functional methods show no discernible minimum." @default.
• W2323218728 created "2016-06-24" @default.
• W2323218728 creator A5046820685 @default.
• W2323218728 creator A5061787406 @default.
• W2323218728 creator A5064712476 @default.
• W2323218728 date "2010-12-10" @default.
• W2323218728 modified "2023-10-12" @default.
• W2323218728 title "Weak Molecular Interactions Studied with Parallel Implementations of the Local Pair Natural Orbital Coupled Pair and Coupled Cluster Methods" @default.
• W2323218728 cites W1965506478 @default.
• W2323218728 cites W1966547781 @default.
• W2323218728 cites W1973403327 @default.
• W2323218728 cites W1973577800 @default.
• W2323218728 cites W1973982199 @default.
• W2323218728 cites W1975667801 @default.
• W2323218728 cites W1983469517 @default.
• W2323218728 cites W1984517305 @default.
• W2323218728 cites W1986055213 @default.
• W2323218728 cites W1987892543 @default.
• W2323218728 cites W1988091937 @default.
• W2323218728 cites W1993801308 @default.
• W2323218728 cites W1997036033 @default.
• W2323218728 cites W1997668491 @default.
• W2323218728 cites W1998705691 @default.
• W2323218728 cites W2002322198 @default.
• W2323218728 cites W2002782616 @default.
• W2323218728 cites W2005495153 @default.
• W2323218728 cites W2006996926 @default.
• W2323218728 cites W2010558348 @default.
• W2323218728 cites W2010721993 @default.
• W2323218728 cites W2014015984 @default.
• W2323218728 cites W2015802433 @default.
• W2323218728 cites W2017488631 @default.
• W2323218728 cites W2018586657 @default.
• W2323218728 cites W2019389592 @default.
• W2323218728 cites W2021154578 @default.
• W2323218728 cites W2021783113 @default.
• W2323218728 cites W2023271753 @default.
• W2323218728 cites W2030601089 @default.
• W2323218728 cites W2030687437 @default.
• W2323218728 cites W2031856796 @default.
• W2323218728 cites W2032657290 @default.
• W2323218728 cites W2038305447 @default.
• W2323218728 cites W2039293281 @default.
• W2323218728 cites W2039305094 @default.
• W2323218728 cites W2039664517 @default.
• W2323218728 cites W2040496996 @default.
• W2323218728 cites W2044591029 @default.
• W2323218728 cites W2046679184 @default.
• W2323218728 cites W2048801594 @default.
• W2323218728 cites W2050741863 @default.
• W2323218728 cites W2051065931 @default.
• W2323218728 cites W2052803009 @default.
• W2323218728 cites W2055316829 @default.
• W2323218728 cites W2058210956 @default.
• W2323218728 cites W2062714454 @default.
• W2323218728 cites W2064142965 @default.
• W2323218728 cites W2068918072 @default.
• W2323218728 cites W2069006374 @default.
• W2323218728 cites W2070203126 @default.
• W2323218728 cites W2071123242 @default.
• W2323218728 cites W2072770858 @default.
• W2323218728 cites W2076231220 @default.
• W2323218728 cites W2080864929 @default.
• W2323218728 cites W2080942482 @default.
• W2323218728 cites W2084869362 @default.
• W2323218728 cites W2085400008 @default.
• W2323218728 cites W2086957099 @default.
• W2323218728 cites W2087864238 @default.
• W2323218728 cites W2092157292 @default.
• W2323218728 cites W2095100262 @default.
• W2323218728 cites W2098614082 @default.
• W2323218728 cites W2103400998 @default.
• W2323218728 cites W2108980885 @default.
• W2323218728 cites W2112850441 @default.
• W2323218728 cites W2124835719 @default.
• W2323218728 cites W2139842482 @default.
• W2323218728 cites W2140886907 @default.
• W2323218728 cites W2143981217 @default.
• W2323218728 cites W2148284063 @default.
• W2323218728 cites W2158340988 @default.
• W2323218728 cites W2316561609 @default.
• W2323218728 cites W24312131 @default.
• W2323218728 cites W2564216233 @default.
• W2323218728 cites W2950104263 @default.
• W2323218728 cites W4232957007 @default.
• W2323218728 cites W4236922098 @default.
• W2323218728 doi "https://doi.org/10.1021/ct100445s" @default.
• W2323218728 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26606220" @default.
• W2323218728 hasPublicationYear "2010" @default.
• W2323218728 type Work @default.
• W2323218728 sameAs 2323218728 @default.
• W2323218728 citedByCount "139" @default.
• W2323218728 countsByYear W23232187282012 @default.
• W2323218728 countsByYear W23232187282013 @default.
• W2323218728 countsByYear W23232187282014 @default.
• W2323218728 countsByYear W23232187282015 @default.
• W2323218728 countsByYear W23232187282016 @default.
• W2323218728 countsByYear W23232187282017 @default.

• next