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

被引：15

作者：

Alag, Ahmed Shaalan ^{[1
]}

Jelenfi, David P. ^{[1
]}

Tajti, Attila ^{[2
]}

Szalay, Peter G. ^{[2
]}

机构：

[1] Eotvos Lorand Univ, Inst Chem, Gyorgy Hevesy Doctoral Sch, H-1117 Budapest, Hungary

[2] Eotvos Lorand Univ, Inst Chem, Lab Theoret Chem, H-1518 Budapest, Hungary

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2022年

关键词：

COUPLED-CLUSTER METHOD; CONNECTED TRIPLE EXCITATIONS; QUASI-PARTICLE THEORY; EXCITED-STATES; PROPAGATOR THEORY; FULL INCLUSION; IONIZED STATES; ENERGIES; MOLECULES; VALENCE;

D O I：

10.1021/acs.jctc.2c00624

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The CC2 and ADC(2) wave function models and their spin-component scaled modifications are adopted for 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.

引用

页码：6794 / 6801

页数：8

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