The Nobel Prize in Chemistry 1998 was divided equally between Walter Kohn "for his development of the density-functional theory" and John A. Pople "for his development of computational methods in quantum chemistry".
诺贝尔奖网站原话
pople的基组还是很重要的，计算速度大大提高
【 在 FGump (Fuel) 的大作中提到: 】
: 说的也是……方法原理也要能够普及才好嘛，98年那个奖是跟GAUSSIAN有关的吧。还是主要是DFT？
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FROM 150.212.37.*