从原子到大分子体系的计算机模拟——计算化学50年

本文综述并修订了从20世纪50年代末至今,我们在计算化学领域所做的一些有意义的工作。序言部分把我们的工作置于当代科学的背景之下。然后我们以一种经典的基准测试体系——一种新的单粒子表象（即替代传统的原子和分子自旋轨道的化学自旋轨道）所构建的氢分子（H2）波函数——作为开始。用Hartree-Fock-Heitler-Lo...

With Computers from Atoms to Macromolecular Systems

We review and update selected contributions to computational chemistry made since the late 1950s.Introductory remarks are given to place our work in the context of contemporary science.We start with a classical benchmark,the H2 wave-function constructed with a new one-particle representation,the Chemical spin-Orbitals,which replaces the traditional Atomic and Molecular spin-Orbitals.Computations from diatomic to small polyatomic molecules,obtained with the Hartree-Fock-Heitler-London(HF-HL) model,are compar...