Spin-Component-Scaled ΔMP2 Parametrization: Toward a Simple and Reliable Method for Ionization Energies

Autor:	Ireneusz Grabowski, Szymon Śmiga
Rok vydání:	2018
Předmět:	Physics 010304 chemical physics Component (thermodynamics) 01 natural sciences Computer Science Applications Computational physics Simple (abstract algebra) Ionization 0103 physical sciences Physical and Theoretical Chemistry Ionization energy 010306 general physics Parametrization Spin-½
Zdroj:	Journal of Chemical Theory and Computation. 14:4780-4790
ISSN:	1549-9626 1549-9618
DOI:	10.1021/acs.jctc.8b00638
Popis:	A practical, accurate, and cost- and implementation-free method (ΔMP2-SOS(IP)) for the calculation of vertical ionization potentials is proposed. The simple method is based on a single-step, a diagonal, frequency-independent approximation to the second-order self-energy expression combined with the spin-component-scaled technique. The search for an optimal scaling factor is performed for a set of 50 moderately sized molecules, and the quality of the method is additionally assessed for a benchmark set of 24 organic acceptor molecules. The proposed ΔMP2-SOS(IP) method provides the best results of valence ionization energies as compared to the several standard self-consistent variants of the electron propagator methods at the second and higher orders (EP2, SCS-EP2, EP3, OVGF) with almost CCSD(T) or IP-EOM-CCSD accuracy and the cost of only a single opposite-spin ΔMP2-type calculation ( O( N
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e9e810bef6a13f4385642e7e6eeec3d6 https://doi.org/10.1021/acs.jctc.8b00638 Zobrazit plný text záznamu