Benchmarking Gaussian Basis Sets in Quantum-Chemical Calculations of Photoabsorption Spectra of Light Atomic Clusters
Vikram Mahamiya, Pritam Bhattacharyya, Alok Shukla
Abstract
are in very good agreement with the experiments. Our general recommendation is that for excited-state calculations, it is very important to utilize those basis sets which contain augmented functions. Relatively smaller aug-cc-pVDZ basis sets also yield high-quality results for photoabsorption spectra and are recommended for such calculations if the computational resources are limited.
Topics & Concepts
Excited stateGaussianGround stateWave functionSpectral lineValence (chemistry)Atomic physicsBasis (linear algebra)Basis functionAbsorption spectroscopyChemistryConfiguration interactionComputational physicsStatistical physicsPhysicsQuantum mechanicsComputational chemistryMathematicsGeometryAdvanced Chemical Physics StudiesQuantum Dots Synthesis And PropertiesSpectroscopy and Laser Applications