Accurate Prediction of Vertical Ionization Potentials and Electron Affinities from Spin-Component Scaled CC2 and ADC(2) Models

Autor:	Ahmed Shaalan Alag, Dávid P. Jelenfi, Attila Tajti, Péter G. Szalay
Rok vydání:	2022
Předmět:	Quantum Theory Electrons Physical and Theoretical Chemistry Computer Science Applications
Zdroj:	Journal of Chemical Theory and Computation. 18:6794-6801
ISSN:	1549-9626 1549-9618
DOI:	10.1021/acs.jctc.2c00624
Popis:	The CC2 and ADC(2) wave function models and their spin-component scaled modifications are adopted for predicting vertical ionization potentials (VIPs) and electron affinities (VEAs). The ionic solutions are obtained as electronic excitations in the continuum orbital formalism, making possible the use of existing, widespread quantum chemistry codes with minimal modifications, in full consistency with the treatment of charge transfer excitations. The performance of different variants is evaluated via benchmark calculations on various sets from previous works, containing small and medium-sized systems, including the nucleobases. It is shown that with the spin-scaled approximate methods, in particular the scaled opposite-spin variant of the ADC(2) method the accuracy of EOM-CCSD is achievable at a fraction of the computational cost, also outperforming many common electron propagator approaches.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::445b875713054214f4c8a285dfaff5a3 https://doi.org/10.1021/acs.jctc.2c00624 Zobrazit plný text záznamu