Pople确实找不出clear cut的贡献,说是computational methods,也没有任何method是他发明的。只能从impact角度来理解。
Roothaan和Peter Pulay,一个SCF,一个解析梯度,都被代表了。可没有这两个贡献,现代量化整个就解散了。。。
【 在 hillhong (aiming 98%) 的大作中提到: 】
: 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
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