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Klára Petrov1,2,3, József Csóka1,2,3, Mihály Kállay1,2,3
1Department of Physical Chemistry and Materials Science, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, Műegyetem rkp. 3., H-1111 Budapest, Hungary.
自然辅助函数 (NAF) 的近似为量子化学计算提供了15-20%的加快速度. 这种方法为MP2方法提供了准确的梯度和优化的几何形状,提高了计算效率.
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