FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4313142763> ?p ?o ?g. }

• W4313142763 endingPage "166" @default.
• W4313142763 startingPage "123" @default.
• W4313142763 abstract "Twenty-five years ago, the two main pillars of quantum chemistry—density functional and composite ab initio theories—were recognized with a Nobel Prize in Chemistry awarded to Walter Kohn and John Pople. This recognition sparked intense theoretical developments in both fields. Whereas in 1998, the year the Nobel Prize was awarded, there were only a handful of composite ab initio methods; most notably the Gaussian-n methods (n = 1–3), CBS methods (e.g., CBS-QCI and CBS-APNO), and the focal-point analysis approach, today there are many more families of such methods, including the Weizmann-n, MCCM, HEAT, ccCA, FPD, ATOMIC, INT-MP2-F12, and ChS family of methods, where some of these families include dozens of variants. Overall, there are over 100 contemporary variants of composite ab initio methods to choose from, with many variants implemented as a keyword in popular quantum chemical packages. This situation makes it difficult to choose a proper method for a given chemical system, property, and desired accuracy. This chapter provides an overview of contemporary composite ab initio methods applicable to first- and second-row elements, their main energetic components, and their expected accuracy and applicability. To guide the selection of a suitable method for a given chemical system and desired accuracy, the various methods are classified according to a ‘Jacob's Ladder’ of composite ab initio methods, from computationally economical methods that are capable of approaching chemical accuracy to computationally demanding methods capable of confident sub-benchmark accuracy." @default.
• W4313142763 created "2023-01-06" @default.
• W4313142763 creator A5062367420 @default.
• W4313142763 date "2022-01-01" @default.
• W4313142763 modified "2023-10-16" @default.
• W4313142763 title "Quantum mechanical thermochemical predictions 100 years after the Schrödinger equation" @default.
• W4313142763 cites W126191579 @default.
• W4313142763 cites W146007480 @default.
• W4313142763 cites W1483631879 @default.
• W4313142763 cites W1964356362 @default.
• W4313142763 cites W1965354561 @default.
• W4313142763 cites W1965503042 @default.
• W4313142763 cites W1967308702 @default.
• W4313142763 cites W1972497948 @default.
• W4313142763 cites W1974543066 @default.
• W4313142763 cites W1975702269 @default.
• W4313142763 cites W1976127374 @default.
• W4313142763 cites W1976267990 @default.
• W4313142763 cites W1976550522 @default.
• W4313142763 cites W1977012521 @default.
• W4313142763 cites W1977850702 @default.
• W4313142763 cites W1981661712 @default.
• W4313142763 cites W1981745234 @default.
• W4313142763 cites W1982968897 @default.
• W4313142763 cites W1990037649 @default.
• W4313142763 cites W1991267646 @default.
• W4313142763 cites W1992611348 @default.
• W4313142763 cites W1994917514 @default.
• W4313142763 cites W1996473395 @default.
• W4313142763 cites W1997041494 @default.
• W4313142763 cites W1997801492 @default.
• W4313142763 cites W1998667112 @default.
• W4313142763 cites W1998725642 @default.
• W4313142763 cites W1999361602 @default.
• W4313142763 cites W2000264516 @default.
• W4313142763 cites W2000576171 @default.
• W4313142763 cites W2001199058 @default.
• W4313142763 cites W2001781331 @default.
• W4313142763 cites W2003024186 @default.
• W4313142763 cites W2003635923 @default.
• W4313142763 cites W2004333877 @default.
• W4313142763 cites W2011600402 @default.
• W4313142763 cites W2012982996 @default.
• W4313142763 cites W2013113691 @default.
• W4313142763 cites W2013889124 @default.
• W4313142763 cites W2016354935 @default.
• W4313142763 cites W2018674598 @default.
• W4313142763 cites W2019073626 @default.
• W4313142763 cites W2023466796 @default.
• W4313142763 cites W2025086522 @default.
• W4313142763 cites W2026586009 @default.
• W4313142763 cites W2028388745 @default.
• W4313142763 cites W2034394863 @default.
• W4313142763 cites W2034831873 @default.
• W4313142763 cites W2037215106 @default.
• W4313142763 cites W2037641477 @default.
• W4313142763 cites W2039827935 @default.
• W4313142763 cites W2040195084 @default.
• W4313142763 cites W2045063489 @default.
• W4313142763 cites W2048382000 @default.
• W4313142763 cites W2050858126 @default.
• W4313142763 cites W2051967298 @default.
• W4313142763 cites W2052312990 @default.
• W4313142763 cites W2052573265 @default.
• W4313142763 cites W2066510699 @default.
• W4313142763 cites W2070337119 @default.
• W4313142763 cites W2072089620 @default.
• W4313142763 cites W2075109239 @default.
• W4313142763 cites W2075711588 @default.
• W4313142763 cites W2076333608 @default.
• W4313142763 cites W2078436483 @default.
• W4313142763 cites W2078696807 @default.
• W4313142763 cites W2080709407 @default.
• W4313142763 cites W2080868911 @default.
• W4313142763 cites W2081083408 @default.
• W4313142763 cites W2085488503 @default.
• W4313142763 cites W2086148551 @default.
• W4313142763 cites W2086505034 @default.
• W4313142763 cites W2093362124 @default.
• W4313142763 cites W2093993629 @default.
• W4313142763 cites W2098139239 @default.
• W4313142763 cites W2098614082 @default.
• W4313142763 cites W2098963943 @default.
• W4313142763 cites W2100154896 @default.
• W4313142763 cites W2101698639 @default.
• W4313142763 cites W2104631894 @default.
• W4313142763 cites W2120215541 @default.
• W4313142763 cites W2138847464 @default.
• W4313142763 cites W2139397284 @default.
• W4313142763 cites W2152232215 @default.
• W4313142763 cites W2152276134 @default.
• W4313142763 cites W2153966868 @default.
• W4313142763 cites W2156706863 @default.
• W4313142763 cites W2176440782 @default.
• W4313142763 cites W2189229899 @default.
• W4313142763 cites W2201621652 @default.
• W4313142763 cites W2205969095 @default.
• W4313142763 cites W2259931398 @default.

• next