期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 122, 期 17, 页码 4375-4380出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.8b01851
关键词
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资金
- Scientific and Technological Research Council of Turkey [TUBITAK-114Z786]
- European Cooperation in Science and Technology [CM1405]
- Turkish Academy of Sciences, Outstanding Young Scientist Award ((TUBA-GEBIP)
The accurate computation of ionization potentials (IPs), within 0.10 eV, is one of the most challenging problems in modern computational chemistry. The extended Koopmans' theorem (EKT) provides a systematic direct approach to compute IPs from any level of theory. In this study, the EKT approach is integrated with the coupled-cluster singles and doubles with perturbative triples [CCSD(T)] method for the first time. For efficiency, the density-fitting (DF) approximation is employed for electron repulsion integrals. Further, the EKT-CCSD(T) method is applied to a set of 23 molecules, denoted as IP23, for comparison with the experimental ionization potentials. For the IP23 set, the EKT-CCSD(T) method, along with the aug-cc-pV5Z basis set, provides a mean absolute error of 0.05 eV. Hence, our results demonstrate that direct computations of IPs at high-accuracy levels can be achieved with the EKT-CCSD(T) method. We believe that the present study may open new avenues in IP computations.
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