Computation of large systems with an economic basis set: systems in excited states |
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Authors: | Q S Li R Q Zhang |
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Institution: | (1) Center of Super-Diamond and Advanced Films (COSDAF) and Department of Physics and Materials Science, City University of HongKong, 83 Tat Chee Avenue, Kowloon, Hong Kong SAR, China |
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Abstract: | An economic basis set for ab initio calculations of systems in excited states has been studied. The economic basis set, in
which the polarization functions are applied only to oxygen (O), while the 6-31G basis set is used for carbon (C) and hydrogen
(H), is shown to save considerable computing time and to give reliable geometric and frequency measurements. In addition,
the economic basis set has been considered for obtaining reliable excitation energies, with the correction factor, using high-level
single-point energy calculations. This study is expected to shed light on basis set selection for computations of large systems
in excited states. |
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Keywords: | Economic basis set Excited state Excitation energy |
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