| 最早的数值解确实是30年代左右Hartree父子得到的，之后40~50年代也不断有人在做。实际上Boys引入GTO计算积分的工作也比Roothaan稍早一点点doi: 10.1098/rspa.1950.0047。 |
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本帖最后由 scf 于 2017-9-27 20:04 编辑 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. 按 http://www.jstor.org/stable/91303?seq=1#page_scan_tab_contents http://rsta.royalsocietypublishing.org/content/238/790/229 1939年人们就算了MCSCF |
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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
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| 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 |
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