Benchmarking Quantum Chemical Methods for Optical Absorption in Boron Wheels.

ABSTRACT: We benchmark various quantum chemical methods for calculating the optical absorption in planar boron wheel clusters. The geometries of neutral planar boron wheels B₇, B₈, and B₉ clusters are optimized at the coupled-cluster singles doubles level of theory. The optical absorption spectra of these clusters are calculated using three wave-function-based methods, namely, configuration interaction singles, random phase approximation, and equation-of-motion coupled-cluster singles doubles (EOM-CCSD) as well as using a time-dependent density-functional-theory-based method using various hybrid and long-range-corrected exchange and correlation functionals. There is an ample variation in the optical absorption spectra computed using different density functionals. Whe

SUBMITTER: Shinde R 

PROVIDER: S-EPMC6640779 | biostudies-literature | 2016 Oct

REPOSITORIES: biostudies-literature