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• W2020956701 abstract "A systematic study of basis sets and many-body correlations for the treatment of electronic excitations is presented. Particular emphasis is placed on the highly accurate treatment of transition energies within a computationally tractable scheme. All calculations have been performed using the Monte Carlo configuration interaction method and correlation-consistent basis sets augmented by diffuse functions constructed for the description of anions, and with the inclusion of additional Rydberg functions. The importance of a balanced description of the excited states and the ground state has been emphasized and the resulting electronic transitions have been compared with experimental values. We have found that the aug-cc-pVTZ basis set further augmented with Rydberg functions constitutes a good choice of basis set for which we report electronic excitations in excellent agreement with experiment." @default.
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• W2020956701 date "2001-01-01" @default.
• W2020956701 modified "2023-10-11" @default.
• W2020956701 title "A basis set study for the calculation of electronic excitations using Monte Carlo configuration interaction" @default.
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• W2020956701 doi "https://doi.org/10.1063/1.1328394" @default.
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