The first all-electron calculation at Chicago was done by C. W. Scherr for his Ph.D. thesis published in 1955; it was a Roothaan-type LCAO SCF calculation on the nitrogen molecule ... This calculation done by Scherr on desk computers with the help of two assistants took him two years.
这里需要了解一点HF方法的背景：1951年Roothaan的论文（文献【5】）发表后，HF方程才变得能在计算机上求解。因此第一个现代意义上的HF从头算不会早于1951年。那么有没有可能是Roothaan本人完成的呢？仔细看Mulliken 上面的话：“The first all-electron calculation at Chicago was done by C. W. Scherr”。Mulliken说他所在的芝加哥大学的第一个HF从头算工作是Scherr完成的，于是可以推断当时也在芝加哥大学工作的Roothaan没有发表过更早的此类计算。更重要的一点是，Mulliken说Scherr的HF从头算工作是芝加哥大学的第一个，但并未说是全世界的第一个。说某人完成第一个HF从头算的，恐怕是说法2原作者的误读。
【1】R. Pariser and R. Parr, J. Chem. Phys. 21, 466 (1953).
【2】A. B. F. Duncan and J. A. Pople, Trans. Faraday Soc. 49, 217(1953).
【3】F. O. Ellison and H. Shull, J. Chem. Phys. 21, 1420 (1953).
【4】C. W. Scherr, J. Chem. Phys. 23, 569 (1955).
【5】C. C. J. Roothaan, Revs. Modern Phys. 23. 69 (1951).
作者Author: sobereva 时间: 2017-9-27 15:52
好文，科普量子化学时经常要涉及这个手摇计算器例子，但之前一直都缺乏确切出处作者Author: sobereva 时间: 2017-9-27 16:40
In Pioneers of Quantum Chemistry一书内容也体现出Scherr应当算是最早用手摇计算器做从头算N2的 (, 下载次数 Times of downloads: 62)
Roothaan是把HF用基组展开，便于处理多原子分子。之前可以用数值方法做。 https://en.wikipedia.org/wiki/Douglas_Hartree
The differential analyser was not suitable for the solution of equations with exchange. When Fock's publication pre-empted Hartree's work on equations with exchange, Hartree turned his research to radio-wave propagation that led to the Appleton–Hartree equation. In 1935, his father, William Hartree, offered to do calculations for him. Results with exchange soon followed. Douglas recognised the importance of configuration interaction that he referred to as "superposition of configurations". The first multiconfiguration Hartree–Fock results were published by father, son, and Bertha Swirles (later Lady Jeffreys) in 1939.