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• W2053076136 abstract "We show that an economic basis set, in which the polarization functions are considered only for oxygen and nitrogen atoms of strong electronegativity, can be used to determine reliable structures of nucleic acid base pairs. Mulliken charge analysis and the HOMO-LUMO gap in single-point energy calculations using standard basis sets on the geometric structures optimized with the economic basis set found reasonable agreements with the ones of standard calculations. This study is expected to provide a general guideline for basis set selection in the computation of large biological systems being performed with considerable high accuracy, using a low cost computation resource." @default.
• W2053076136 created "2016-06-24" @default.
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• W2053076136 creator A5080129546 @default.
• W2053076136 date "2006-01-01" @default.
• W2053076136 modified "2023-09-22" @default.
• W2053076136 title "COMPUTATION OF LARGE SYSTEMS WITH AN ECONOMIC BASIS SET:AB INITIOCALCULATIONS OF BIOLOGICAL NUCLEIC ACID BASE PAIRS" @default.
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• W2053076136 doi "https://doi.org/10.1142/s0219633606002350" @default.
• W2053076136 hasPublicationYear "2006" @default.
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