FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4322756073> ?p ?o ?g. }

• W4322756073 endingPage "1764" @default.
• W4322756073 startingPage "1753" @default.
• W4322756073 abstract "Key components of organic-based electro-optic devices are challenging to design or optimize because they exhibit nonlinear optical responses, which are difficult to model or rationalize. Computational chemistry furnishes the tools to investigate extensive collections of molecules in the quest for target compounds. Among the electronic structure methods that provide static nonlinear optical properties (SNLOPs), density functional approximations (DFAs) are often preferred because of their low cost/accuracy ratio. However, the accuracy of the SNLOPs critically depends on the amount of exact exchange and electron correlation included in the DFA, precluding the reliable calculation of many molecular systems. In this scenario, wave function methods such as MP2, CCSD, and CCSD(T) constitute a reliable alternative to compute SNLOPs. Unfortunately, the computational cost of these methods significantly restricts the size of molecules to study, a limitation that hampers the identification of molecules with significant nonlinear optical responses. This paper analyzes various flavors and alternatives to MP2, CCSD, and CCSD(T) methods that either drastically reduce the computational cost or improve their performance but were scarcely and unsystematically employed to compute SNLOPs. In particular, we have tested RI-MP2, RIJK-MP2, RIJCOSX-MP2 (with GridX2 and GridX4 setups), LMP2, SCS-MP2, SOS-MP2, DLPNO-MP2, LNO-CCSD, LNO-CCSD(T), DLPNO-CCSD, DLPNO-CCSD(T0), and DLPNO-CCSD(T1). Our results indicate that all these methods can be safely employed to calculate the dipole moment and the polarizability with average relative errors below 5% with respect to CCSD(T). On the other hand, the calculation of higher-order properties represents a challenge for LNO and DLPNO methods, which present severe numerical instabilities in computing the single-point field-dependent energies. RI-MP2, RIJK-MP2, or RIJCOSX-MP2 are cost-effective methods to compute first and second hyperpolarizabilities with a marginal average error with respect to canonical MP2 (up to 5% for β and up to 11% for γ). More accurate hyperpolarizabilities can be obtained with DLPNO-CCSD(T1); however, this method cannot be employed to obtain reliable second hyperpolarizabilities. These results open the way to obtain accurate nonlinear optical properties at a computational cost that can compete with current DFAs." @default.
• W4322756073 created "2023-03-03" @default.
• W4322756073 creator A5004174735 @default.
• W4322756073 creator A5024836740 @default.
• W4322756073 creator A5030715738 @default.
• W4322756073 creator A5035290355 @default.
• W4322756073 creator A5069644493 @default.
• W4322756073 creator A5091082703 @default.
• W4322756073 date "2023-03-02" @default.
• W4322756073 modified "2023-10-18" @default.
• W4322756073 title "Are Accelerated and Enhanced Wave Function Methods Accurate to Compute Static Linear and Nonlinear Optical Properties?" @default.
• W4322756073 cites W131682682 @default.
• W4322756073 cites W1554563779 @default.
• W4322756073 cites W1569204652 @default.
• W4322756073 cites W1596146594 @default.
• W4322756073 cites W1964577547 @default.
• W4322756073 cites W1965011881 @default.
• W4322756073 cites W1966204340 @default.
• W4322756073 cites W1967836414 @default.
• W4322756073 cites W1975180250 @default.
• W4322756073 cites W1976774792 @default.
• W4322756073 cites W1979206729 @default.
• W4322756073 cites W1981401219 @default.
• W4322756073 cites W1983368333 @default.
• W4322756073 cites W1983391590 @default.
• W4322756073 cites W1985112446 @default.
• W4322756073 cites W1985122440 @default.
• W4322756073 cites W1987892543 @default.
• W4322756073 cites W1992676052 @default.
• W4322756073 cites W1994379204 @default.
• W4322756073 cites W1999440372 @default.
• W4322756073 cites W2001074081 @default.
• W4322756073 cites W2001703870 @default.
• W4322756073 cites W2012458244 @default.
• W4322756073 cites W2015115007 @default.
• W4322756073 cites W2023006311 @default.
• W4322756073 cites W2036172680 @default.
• W4322756073 cites W2037210960 @default.
• W4322756073 cites W2039293281 @default.
• W4322756073 cites W2040134477 @default.
• W4322756073 cites W2042490355 @default.
• W4322756073 cites W2044599397 @default.
• W4322756073 cites W2044877714 @default.
• W4322756073 cites W2045210181 @default.
• W4322756073 cites W2046679184 @default.
• W4322756073 cites W2056361814 @default.
• W4322756073 cites W2057521586 @default.
• W4322756073 cites W2061453852 @default.
• W4322756073 cites W2061464631 @default.
• W4322756073 cites W2069006374 @default.
• W4322756073 cites W2070203126 @default.
• W4322756073 cites W2072405411 @default.
• W4322756073 cites W2075517036 @default.
• W4322756073 cites W2075701819 @default.
• W4322756073 cites W2077653456 @default.
• W4322756073 cites W2078361104 @default.
• W4322756073 cites W2078511427 @default.
• W4322756073 cites W2082037815 @default.
• W4322756073 cites W2082719796 @default.
• W4322756073 cites W2085341294 @default.
• W4322756073 cites W2087864238 @default.
• W4322756073 cites W2090765455 @default.
• W4322756073 cites W2106692395 @default.
• W4322756073 cites W2123174163 @default.
• W4322756073 cites W2136235501 @default.
• W4322756073 cites W2143271000 @default.
• W4322756073 cites W2165131446 @default.
• W4322756073 cites W2171408801 @default.
• W4322756073 cites W2334834737 @default.
• W4322756073 cites W2484276062 @default.
• W4322756073 cites W2518756284 @default.
• W4322756073 cites W2549871537 @default.
• W4322756073 cites W2572473671 @default.
• W4322756073 cites W2614641477 @default.
• W4322756073 cites W2621161140 @default.
• W4322756073 cites W2624221762 @default.
• W4322756073 cites W2739439285 @default.
• W4322756073 cites W2744030428 @default.
• W4322756073 cites W2757867972 @default.
• W4322756073 cites W2759013336 @default.
• W4322756073 cites W2776302069 @default.
• W4322756073 cites W2782113496 @default.
• W4322756073 cites W2784451204 @default.
• W4322756073 cites W2800428495 @default.
• W4322756073 cites W2810062942 @default.
• W4322756073 cites W2946046861 @default.
• W4322756073 cites W2949625893 @default.
• W4322756073 cites W2970397043 @default.
• W4322756073 cites W3002480413 @default.
• W4322756073 cites W3005362533 @default.
• W4322756073 cites W3008470242 @default.
• W4322756073 cites W3008495456 @default.
• W4322756073 cites W3025208276 @default.
• W4322756073 cites W3034310241 @default.
• W4322756073 cites W3041217133 @default.
• W4322756073 cites W3112903614 @default.
• W4322756073 cites W3128970076 @default.
• W4322756073 cites W3131437188 @default.

• next