Reference Excitation Energies of Increasingly Large Molecules: A QMC Study of Cyanine Dyes.

ABSTRACT: We revisit here the lowest vertical excitations of cyanine dyes using quantum Monte Carlo and leverage recent developments to systematically improve on previous results. In particular, we employ a protocol for the construction of compact and accurate multideterminant Jastrow-Slater wave functions for multiple states, which we have recently validated on the excited-state properties of several small prototypical molecules. Here, we obtain quantum Monte Carlo excitation energies in excellent agreement with high-level coupled cluster for all the cyanines where the coupled cluster method is applicable. Furthermore, we push our protocol to longer chains, demonstrating that quantum Monte Carlo is a viable methodology to establish reference data at system sizes which are hard to reach with other h

SUBMITTER: Cuzzocrea A 

PROVIDER: S-EPMC8830039 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature