Accurate density functional calculations on frequency-dependent hyperpolarizabilities of small molecules

0 Frequency dependent hyperpolarizabilities of atoms ; calculations using density - functional theory

Using the orbitals generated by the van Leeuwen-Baerends potential [Phys. Rev. A 49, 2421 (1994)], we calculate frequency-dependent response properties of the noble gas atoms of helium, neon and argon and the alkaline earth atoms of berrylium and magnisium, with particular emphasis on their nonlinear polarizabilities. For this, we employ the time-dependent Kohn-Sham formalism with the adiabatic...

Analytic density functional theory calculations of pure vibrational hyperpolarizabilities: the first dipole hyperpolarizability of retinal and related molecules.

We present a general approach for the analytic calculation of pure vibrational contributions to the molecular (hyper)polarizabilities at the density functional level of theory. The analytic approach allows us to study large molecules, and we apply the new code to the study of the first dipole hyperpolarizabilities of retinal and related molecules. We investigate the importance of electron corre...

Random-phase calculations of frequency-dependent polarizabilities and hyperpolarizabilities of long polyene chains.

We apply the double-direct random-phase-approximation (DDRPA) method [Agren et al. , J. Chem. Phys. 98, 6417 (1993)] to calculate the static and dynamic polarizabilities and hyperpolarizabilities for a sequence of polyene chains. Like the direct self-consistent-field method, DDRPA is driven directly by the atomic-orbital integrals. It further uses iterative techniques based on direct linear tra...

Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory

Theoretical investigation of the implicit effects water molecules and resonance interactions on structural stability and NMR tensors of hallucinogenic harmine by density functional calculations

Abstractl Density functional theory (DFT) was used to investigate the effects of intra-moecular interactions and implicit water molecules on the relative stability and the NMR shielding tensors of hallucinogenic harmine in the monomeric and dimeric states. Results represented that the relative stability and the NMR shielding tensors are dependent on the resonance interactions and chemical envir...