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• W2034690089 abstract "Double-hybrid density functionals are based on a mixing of standard generalized gradient approximations (GGAs) for exchange and correlation with Hartree-Fock (HF) exchange and a perturbative second-order correlation part (PT2) that is obtained from the Kohn-Sham (GGA) orbitals and eigenvalues. This virtual orbital-dependent functional (dubbed B2PLYP) contains only two empirical parameters that describe the mixture of HF and GGA exchange (ax) and of the PT2 and GGA correlation (ac), respectively. Extensive testing has recently demonstrated the outstanding accuracy of this approach for various ground state problems in general chemistry applications. The method is extended here without any further empirical adjustments to electronically excited states in the framework of time-dependent density functional theory (TD-DFT) or the closely related Tamm-Dancoff approximation (TDA-DFT). In complete analogy to the ground state treatment, a scaled second-order perturbation correction to configuration interaction with singles (CIS(D)) wave functions developed some years ago by Head-Gordon et al. [Chem. Phys. Lett. 219, 21 (1994)] is computed on the basis of density functional data and added to the TD(A)-DFT∕GGA excitation energy. The method is implemented by applying the resolution of the identity approximation and the efficiency of the code is discussed. Extensive tests for a wide variety of molecules and excited states (of singlet, triplet, and doublet multiplicities) including electronic spectra are presented. In general, rather accurate excitation energies (deviations from reference data typically &lt;0.2eV) are obtained that are mostly better than those from standard functionals. Still, systematic errors are obtained for Rydberg (too low on average by about 0.3eV) and charge-transfer transitions but due to the relatively large ax parameter (0.53), B2PLYP outperforms most other functionals in this respect. Compared to conventional HF-based CIS(D), the method is more robust in electronically complex situations due to the implicit account of static correlation effects by the GGA parts. The (D) correction often works in the right direction and compensates for the overestimation of the transition energy at the TD level due to the elevated fraction of HF exchange in the hybrid GGA part. Finally, the limitations of the method are discussed for challenging systems such as transition metal complexes, cyanine dyes, and multireference cases." @default.
• W2034690089 created "2016-06-24" @default.
• W2034690089 creator A5042863303 @default.
• W2034690089 creator A5046820685 @default.
• W2034690089 date "2007-10-19" @default.
• W2034690089 modified "2023-10-01" @default.
• W2034690089 title "Double-hybrid density functional theory for excited electronic states of molecules" @default.
• W2034690089 cites W1843502534 @default.
• W2034690089 cites W1967333732 @default.
• W2034690089 cites W1968431160 @default.
• W2034690089 cites W1968852995 @default.
• W2034690089 cites W1970347475 @default.
• W2034690089 cites W1971208739 @default.
• W2034690089 cites W1971969568 @default.
• W2034690089 cites W1973336827 @default.
• W2034690089 cites W1973403327 @default.
• W2034690089 cites W1975155744 @default.
• W2034690089 cites W1977959479 @default.
• W2034690089 cites W1981368803 @default.
• W2034690089 cites W1982356449 @default.
• W2034690089 cites W1983656816 @default.
• W2034690089 cites W1983852130 @default.
• W2034690089 cites W1984560968 @default.
• W2034690089 cites W1986491522 @default.
• W2034690089 cites W1986788583 @default.
• W2034690089 cites W1988959868 @default.
• W2034690089 cites W1990312093 @default.
• W2034690089 cites W1990731839 @default.
• W2034690089 cites W1993077801 @default.
• W2034690089 cites W1993180382 @default.
• W2034690089 cites W1993861622 @default.
• W2034690089 cites W1995070318 @default.
• W2034690089 cites W1995497075 @default.
• W2034690089 cites W1995704884 @default.
• W2034690089 cites W1996943850 @default.
• W2034690089 cites W2001177502 @default.
• W2034690089 cites W2004974842 @default.
• W2034690089 cites W2006947798 @default.
• W2034690089 cites W2007970949 @default.
• W2034690089 cites W2014774264 @default.
• W2034690089 cites W2017244900 @default.
• W2034690089 cites W2021783113 @default.
• W2034690089 cites W2023271753 @default.
• W2034690089 cites W2024689358 @default.
• W2034690089 cites W2025073327 @default.
• W2034690089 cites W2026826888 @default.
• W2034690089 cites W2027568006 @default.
• W2034690089 cites W2028151225 @default.
• W2034690089 cites W2029469716 @default.
• W2034690089 cites W2032713284 @default.
• W2034690089 cites W2035942888 @default.
• W2034690089 cites W2038305447 @default.
• W2034690089 cites W2039722427 @default.
• W2034690089 cites W2039862840 @default.
• W2034690089 cites W2040496996 @default.
• W2034690089 cites W2043049402 @default.
• W2034690089 cites W2044591029 @default.
• W2034690089 cites W2044940178 @default.
• W2034690089 cites W2048821415 @default.
• W2034690089 cites W2048898356 @default.
• W2034690089 cites W2050056663 @default.
• W2034690089 cites W2053507168 @default.
• W2034690089 cites W2056871520 @default.
• W2034690089 cites W2057251728 @default.
• W2034690089 cites W2057253136 @default.
• W2034690089 cites W2057392658 @default.
• W2034690089 cites W2058210956 @default.
• W2034690089 cites W2060310250 @default.
• W2034690089 cites W2060320428 @default.
• W2034690089 cites W2060858284 @default.
• W2034690089 cites W2062599943 @default.
• W2034690089 cites W2064798852 @default.
• W2034690089 cites W2068228867 @default.
• W2034690089 cites W2069006374 @default.
• W2034690089 cites W2069197437 @default.
• W2034690089 cites W2072318745 @default.
• W2034690089 cites W2072358930 @default.
• W2034690089 cites W2074798388 @default.
• W2034690089 cites W2075670208 @default.
• W2034690089 cites W2076702475 @default.
• W2034690089 cites W2078146328 @default.
• W2034690089 cites W2082691688 @default.
• W2034690089 cites W2083921435 @default.
• W2034690089 cites W2084003393 @default.
• W2034690089 cites W2086821139 @default.
• W2034690089 cites W2086957099 @default.
• W2034690089 cites W2088108127 @default.
• W2034690089 cites W2093347034 @default.
• W2034690089 cites W2094114797 @default.
• W2034690089 cites W2095100262 @default.
• W2034690089 cites W2121257928 @default.
• W2034690089 cites W2129760773 @default.
• W2034690089 cites W2135261522 @default.
• W2034690089 cites W2143981217 @default.
• W2034690089 cites W2148284063 @default.
• W2034690089 cites W2158731728 @default.
• W2034690089 cites W2230728100 @default.
• W2034690089 cites W2485833610 @default.
• W2034690089 cites W2704666864 @default.
• W2034690089 cites W4230608236 @default.

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