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- [3] Accurate molecular electrostatic potentials based on modified PRDDO/M wave functions:: III.: Extension of the PESP method for calculation of electrostatic potential-derived atomic charges to compounds containing Li+, Na+, Mg2+, K+, Ca2+, Zn2+, and I JOURNAL OF COMPUTATIONAL CHEMISTRY, 1998, 19 (13) : 1456 - 1469