{In a|Inside a|Within a} {previous|prior|earlier|preceding} study, we introduced {a new|a brand new} computational protocol to accurately predict the index of refraction (RI) of organic polymers {using|utilizing|making use of|employing|working with|applying} a {combination|mixture} of first-principles and {data|information} modeling. This protocol is {based on|according to|depending on|determined by} the Lorentz-Lorenz equation and {involves|entails|requires|includes} the calculation of static polarizabilities and {number|quantity} densities of oligomer sequences, {which are|that are} extrapolated {to the|towards the|for the} polymer limit. We chose to compute the polarizabilities {within|inside} the density functional theory (DFT) framework {using|utilizing|making use of|employing|working with|applying} the PBE0/def2-TZVP-D3 model chemistry. {While|Whilst|Although|Even though|When|Though} this ad hoc {choice|option|selection|decision} proved remarkably {successful|effective|productive|profitable|prosperous|thriving}, {it is also|it’s also} {relatively|fairly|comparatively|reasonably|somewhat} {expensive|costly|pricey|high-priced|high priced|highly-priced} from a computational {perspective|viewpoint|point of view}. It represents the bottleneck step {in the|within the|inside the} {overall|general|all round} RI modeling protocol, {thus|therefore|hence|as a result} limiting its utility for virtual high-throughput screening {studies|research}, in which efficiency {is essential|is crucial}. For polymers that exhibit late-onset extensivity, the employed linear extrapolation scheme can {require|need|demand|call for} demanding calculations on long-oligomer sequences, {thus|therefore|hence|as a result} becoming {another|an additional|yet another|one more|a different|a further} bottleneck.{In the|Within the|Inside the} {work|function|perform|operate} presented {here|right here}, we benchmark DFT model chemistries to {identify|determine|recognize} approaches that optimize the balance {between|in between|among|amongst|involving} accuracy and efficiency for this application domain. We {compare|evaluate|examine} {results|outcomes|final results|benefits} for conjugated and non-conjugated polymers, augment our original extrapolation {approach|method|strategy} {with a|having a|using a} non-linear {option|choice|alternative|selection|solution}, analyze how the polarizability errors propagate {into the|in to the} RI predictions, and {offer|provide|supply|offer you|present|give} guidance for {method|technique|approach|strategy|system|process} {selection|choice}. 1339559-21-5 site Ribavirin site PMID:23453497
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