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- W2582067970 abstract "We describe a diabatic-at-construction (DAC) strategy for defining diabatic states to determine the adiabatic ground and excited electronic states and their potential energy surfaces using the multistate density functional theory (MSDFT). The DAC approach differs in two fundamental ways from the adiabatic-to-diabatic (ATD) procedures that transform a set of preselected adiabatic electronic states to a new representation. (1) The DAC states are defined in the first computation step to form an active space, whose configuration interaction produces the adiabatic ground and excited states in the second step of MSDFT. Thus, they do not result from a similarity transformation of the adiabatic states as in the ATD procedure; they are the basis for producing the adiabatic states. The appropriateness and completeness of the DAC active space can be validated by comparison with experimental observables of the ground and excited states. (2) The DAC diabatic states are defined using the valence bond characters of the asymptotic dissociation limits of the adiabatic states of interest, and they are strictly maintained at all molecular geometries. Consequently, DAC diabatic states have specific and well-defined physical and chemical meanings that can be used for understanding the nature of the adiabatic states and their energetic components. Here we present results for the four lowest singlet states of LiH and compare them to a well-tested ATD diabatization method, namely the 3-fold way; the comparison reveals both similarities and differences between the ATD diabatic states and the orthogonalized DAC diabatic states. Furthermore, MSDFT can provide a quantitative description of the ground and excited states for LiH with multiple strongly and weakly avoided curve crossings spanning over 10 Å of interatomic separation." @default.
- W2582067970 created "2017-02-03" @default.
- W2582067970 creator A5005299370 @default.
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- W2582067970 creator A5051728653 @default.
- W2582067970 creator A5061717048 @default.
- W2582067970 date "2017-02-13" @default.
- W2582067970 modified "2023-10-17" @default.
- W2582067970 title "Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory" @default.
- W2582067970 cites W1968119990 @default.
- W2582067970 cites W1973803468 @default.
- W2582067970 cites W1975160218 @default.
- W2582067970 cites W1977284574 @default.
- W2582067970 cites W1979426988 @default.
- W2582067970 cites W1981368803 @default.
- W2582067970 cites W1991061953 @default.
- W2582067970 cites W1992865424 @default.
- W2582067970 cites W1993895867 @default.
- W2582067970 cites W1993999000 @default.
- W2582067970 cites W1995308330 @default.
- W2582067970 cites W1995348543 @default.
- W2582067970 cites W1995679992 @default.
- W2582067970 cites W1996116070 @default.
- W2582067970 cites W1997099468 @default.
- W2582067970 cites W1998435586 @default.
- W2582067970 cites W1998853075 @default.
- W2582067970 cites W1999368011 @default.
- W2582067970 cites W200615860 @default.
- W2582067970 cites W2007388110 @default.
- W2582067970 cites W2008423326 @default.
- W2582067970 cites W2010556905 @default.
- W2582067970 cites W2012119058 @default.
- W2582067970 cites W2013469443 @default.
- W2582067970 cites W2015172113 @default.
- W2582067970 cites W2015941622 @default.
- W2582067970 cites W2016146955 @default.
- W2582067970 cites W2021098007 @default.
- W2582067970 cites W2021903111 @default.
- W2582067970 cites W2022950330 @default.
- W2582067970 cites W2024366743 @default.
- W2582067970 cites W2024524738 @default.
- W2582067970 cites W2028054907 @default.
- W2582067970 cites W2029188935 @default.
- W2582067970 cites W2033009652 @default.
- W2582067970 cites W2036064962 @default.
- W2582067970 cites W2036085011 @default.
- W2582067970 cites W2038922877 @default.
- W2582067970 cites W2040935428 @default.
- W2582067970 cites W2043453635 @default.
- W2582067970 cites W2056099055 @default.
- W2582067970 cites W2058080684 @default.
- W2582067970 cites W2061032090 @default.
- W2582067970 cites W2066038294 @default.
- W2582067970 cites W2068083395 @default.
- W2582067970 cites W2069006374 @default.
- W2582067970 cites W2077030037 @default.
- W2582067970 cites W2078747826 @default.
- W2582067970 cites W2078824364 @default.
- W2582067970 cites W2079774524 @default.
- W2582067970 cites W2082884059 @default.
- W2582067970 cites W2085308052 @default.
- W2582067970 cites W2089166276 @default.
- W2582067970 cites W2095487184 @default.
- W2582067970 cites W2097609461 @default.
- W2582067970 cites W2099565184 @default.
- W2582067970 cites W2113242784 @default.
- W2582067970 cites W2121336441 @default.
- W2582067970 cites W2121625970 @default.
- W2582067970 cites W2126485210 @default.
- W2582067970 cites W2132334029 @default.
- W2582067970 cites W2148058210 @default.
- W2582067970 cites W2151726070 @default.
- W2582067970 cites W2162546656 @default.
- W2582067970 cites W2164022472 @default.
- W2582067970 cites W2165942810 @default.
- W2582067970 cites W2170037368 @default.
- W2582067970 cites W2216897087 @default.
- W2582067970 cites W2234893537 @default.
- W2582067970 cites W2281038544 @default.
- W2582067970 cites W2294893985 @default.
- W2582067970 cites W2296896873 @default.
- W2582067970 cites W2301097217 @default.
- W2582067970 cites W2315807761 @default.
- W2582067970 cites W2322862864 @default.
- W2582067970 cites W2323497505 @default.
- W2582067970 cites W2338723217 @default.
- W2582067970 cites W2405391853 @default.
- W2582067970 cites W2414204465 @default.
- W2582067970 cites W2414483381 @default.
- W2582067970 cites W2477143950 @default.
- W2582067970 cites W2482386035 @default.
- W2582067970 cites W2548892034 @default.
- W2582067970 cites W2556829826 @default.
- W2582067970 cites W2556976958 @default.
- W2582067970 cites W2952198191 @default.
- W2582067970 cites W3155728488 @default.
- W2582067970 cites W361540158 @default.