For nine solvents of various polarity (from cyclohexane to water), the solvatochromic shifts of the lowest absorption band of coumarin 153 are evaluated using a computational method based on frozen-density embedding theory [Wesolowski and Warshel, J. Chem Phys., 1993, 97, 9050, and subsequent articles]. In the calculations, the average electron density of… (More)
A strategy to construct approximants to the kinetic-energy-functional dependent component (v(t)[rho(A),rho(B)](r)) of the effective potential in one-electron equations for orbitals embedded in a frozen-density environment [Eqs. (20) and (21) in Wesolowski and Warshel, J. Phys. Chem. 97, (1993) 8050] is proposed. In order to improve the local behavior of the… (More)
The correspondence between the exact embedding potential and the pair of the electron densities--that of the embedded molecule and that of its environment [Wesolowski and Warshel, J. Phys. Chem. 1993, 97, 8050]--is used to generate the average embedding potential and to subsequently calculate the solvatochromic shifts in a number of organic chromophores in… (More)
The effective embedding potential introduced by Wesolowski and Warshel [J. Phys. Chem., 97 (1993) 8050] depends on two electron densities: that of the environment (n B) and that of the investigated embedded subsystem (n A). In this work, we analyze this potential for pairs n A and n B , for which it can be obtained analytically. The obtained potentials are… (More)
s nad [ρ A ,ρ B ] and E xc nad [ρ A ,ρ B ] 5903 4.1.2. Spin-Density Generalization of T s nad [ρ A ,ρ B ] 5906 4.1.3. Linearization of the Functionals T s nad [ρ A ,ρ B ] and E xc nad [ρ A ,ρ B ] 5906 4.
Approximations to the non-interacting kinetic energy T s [ρ], which take the form of semilocal analytic expressions are collected. They are grouped according to the quantities on which they explicitly depend. Additionally, the approximations for quantities related to T s [ρ] (kinetic potential and non-additive kinetic energy), for which the analytic… (More)