@inproceedings{8c1d43ff299246c4a68af492b7403b79,
title = "Approximate spin projected spin-unrestricted density functional theory method: Application to diradical character dependences of second hyperpolarizabilities",
abstract = "We develop a novel method for the calculation and the analysis of the one-electron reduced densities in open-shell molecular systems using the natural orbitals and approximate spin projected occupation numbers obtained from broken symmetry (BS), i.e., spin-unrestricted (U), density functional theory (DFT) calculations. The performance of this approximate spin projection (ASP) scheme is examined for the diradical character dependence of the second hyperpolarizability (γ) using several exchange-correlation functionals, i.e., hybrid and long-range corrected UDFT schemes. It is found that the ASP-LC-UBLYP method with a range separating parameter μ = 0.47 reproduces semi-quantitatively the strongly-correlated [UCCSD(T)] result for p-quinodimethane, i.e., the γ variation as a function of the diradical character.",
keywords = "density functional theory, diradical, open-shell, second hyperpolarizability, spin projection, spin unrestricted",
author = "Masayoshi Nakano and Takuya Minami and Hitoshi Fukui and Kyohei Yoneda and Yasuteru Shigeta and Ryohei Kishi and Beno{\^i}t Champagne and Edith Botek",
year = "2015",
month = jan,
day = "1",
doi = "10.1063/1.4906627",
language = "English",
series = "AIP Conference Proceedings",
publisher = "American institute of physics",
pages = "30--34",
editor = "Simos, {Theodore E.} and Simos, {Theodore E.} and George Maroulis and Simos, {Theodore E.} and Simos, {Theodore E.}",
booktitle = "Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010",
address = "United States",
note = "International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010 ; Conference date: 03-10-2010 Through 08-10-2010",
}