Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations

J. A. Bjorgaard, V. Kuzmenko, K. A. Velizhanin, S. Tretiak

Research output: Contribution to journalArticlepeer-review

22 Citations (Scopus)

Abstract

We implement and examine three excited state solvent models in time-dependent self-consistent field methods using a consistent formalism which unambiguously shows their relationship. These are the linear response, state specific, and vertical excitation solvent models. Their effects on energies calculated with the equivalent of COSMO/CIS/AM1 are given for a set of test molecules with varying excited state charge transfer character. The resulting solvent effects are explained qualitatively using a dipole approximation. It is shown that the fundamental differences between these solvent models are reflected by the character of the calculated excitations.

Original languageEnglish
Article number044103
JournalJournal of Chemical Physics
Volume142
Issue number4
DOIs
Publication statusPublished - 28 Jan 2015
Externally publishedYes

Fingerprint

Dive into the research topics of 'Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations'. Together they form a unique fingerprint.

Cite this