FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2564742725> ?p ?o ?g. }

• W2564742725 abstract "The analytic energy gradients with respect to nuclear motion are derived for natural orbital functional (NOF) theory. The resulting equations do not require to resort to linear-response theory, so the computation of NOF energy gradients is analogous to gradient calculations at the Hartree-Fock level of theory. The structures of 15 spin-compensated systems, composed by first- and second-row atoms, are optimized employing the conjugate gradient algorithm. As functionals, two orbital-pairing approaches were used, namely, the fifth and sixth Piris NOFs (PNOF5 and PNOF6). For the latter, the obtained equilibrium geometries are compared with coupled cluster singles and doubles (CCSD) calculations and accurate empirical data." @default.
• W2564742725 created "2017-01-06" @default.
• W2564742725 creator A5067567870 @default.
• W2564742725 creator A5082268647 @default.
• W2564742725 date "2017-01-03" @default.
• W2564742725 modified "2023-10-16" @default.
• W2564742725 title "Analytic gradients for natural orbital functional theory" @default.
• W2564742725 cites W1513998105 @default.
• W2564742725 cites W1702302023 @default.
• W2564742725 cites W1964875339 @default.
• W2564742725 cites W1971274572 @default.
• W2564742725 cites W1973514609 @default.
• W2564742725 cites W1973872176 @default.
• W2564742725 cites W1992861491 @default.
• W2564742725 cites W1999696362 @default.
• W2564742725 cites W2010785223 @default.
• W2564742725 cites W2011849735 @default.
• W2564742725 cites W2012231377 @default.
• W2564742725 cites W2015937275 @default.
• W2564742725 cites W2018179526 @default.
• W2564742725 cites W2020185606 @default.
• W2564742725 cites W2020560288 @default.
• W2564742725 cites W2022495401 @default.
• W2564742725 cites W2024830515 @default.
• W2564742725 cites W2025754275 @default.
• W2564742725 cites W2030654389 @default.
• W2564742725 cites W2040025267 @default.
• W2564742725 cites W2045791614 @default.
• W2564742725 cites W2050655193 @default.
• W2564742725 cites W2056887878 @default.
• W2564742725 cites W2065632646 @default.
• W2564742725 cites W2065773944 @default.
• W2564742725 cites W2068530306 @default.
• W2564742725 cites W2069006374 @default.
• W2564742725 cites W2082089040 @default.
• W2564742725 cites W2093946592 @default.
• W2564742725 cites W2099203052 @default.
• W2564742725 cites W2100882647 @default.
• W2564742725 cites W2106731465 @default.
• W2564742725 cites W2110769624 @default.
• W2564742725 cites W2113358363 @default.
• W2564742725 cites W2117149291 @default.
• W2564742725 cites W2126775959 @default.
• W2564742725 cites W2130875306 @default.
• W2564742725 cites W215426870 @default.
• W2564742725 cites W2161710608 @default.
• W2564742725 cites W2174405292 @default.
• W2564742725 cites W22682285 @default.
• W2564742725 cites W2293680044 @default.
• W2564742725 cites W2316372932 @default.
• W2564742725 cites W2344015908 @default.
• W2564742725 cites W2403382869 @default.
• W2564742725 cites W2963949860 @default.
• W2564742725 cites W3103479418 @default.
• W2564742725 cites W589452941 @default.
• W2564742725 doi "https://doi.org/10.1063/1.4973271" @default.
• W2564742725 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28063441" @default.
• W2564742725 hasPublicationYear "2017" @default.
• W2564742725 type Work @default.
• W2564742725 sameAs 2564742725 @default.
• W2564742725 citedByCount "7" @default.
• W2564742725 countsByYear W25647427252017 @default.
• W2564742725 countsByYear W25647427252018 @default.
• W2564742725 countsByYear W25647427252019 @default.
• W2564742725 countsByYear W25647427252020 @default.
• W2564742725 countsByYear W25647427252021 @default.
• W2564742725 countsByYear W25647427252022 @default.
• W2564742725 crossrefType "journal-article" @default.
• W2564742725 hasAuthorship W2564742725A5067567870 @default.
• W2564742725 hasAuthorship W2564742725A5082268647 @default.
• W2564742725 hasBestOaLocation W25647427252 @default.
• W2564742725 hasConcept C113630233 @default.
• W2564742725 hasConcept C11413529 @default.
• W2564742725 hasConcept C121332964 @default.
• W2564742725 hasConcept C121864883 @default.
• W2564742725 hasConcept C14103023 @default.
• W2564742725 hasConcept C152365726 @default.
• W2564742725 hasConcept C184779094 @default.
• W2564742725 hasConcept C19637589 @default.
• W2564742725 hasConcept C32909587 @default.
• W2564742725 hasConcept C33923547 @default.
• W2564742725 hasConcept C45374587 @default.
• W2564742725 hasConcept C54101563 @default.
• W2564742725 hasConcept C62520636 @default.
• W2564742725 hasConcept C81184566 @default.
• W2564742725 hasConceptScore W2564742725C113630233 @default.
• W2564742725 hasConceptScore W2564742725C11413529 @default.
• W2564742725 hasConceptScore W2564742725C121332964 @default.
• W2564742725 hasConceptScore W2564742725C121864883 @default.
• W2564742725 hasConceptScore W2564742725C14103023 @default.
• W2564742725 hasConceptScore W2564742725C152365726 @default.
• W2564742725 hasConceptScore W2564742725C184779094 @default.
• W2564742725 hasConceptScore W2564742725C19637589 @default.
• W2564742725 hasConceptScore W2564742725C32909587 @default.
• W2564742725 hasConceptScore W2564742725C33923547 @default.
• W2564742725 hasConceptScore W2564742725C45374587 @default.
• W2564742725 hasConceptScore W2564742725C54101563 @default.
• W2564742725 hasConceptScore W2564742725C62520636 @default.
• W2564742725 hasConceptScore W2564742725C81184566 @default.
• W2564742725 hasIssue "1" @default.

• next