Solving the Schrödinger equation of molecules by relaxing the antisymmetry rule: Inter-exchange theory.

@article{Nakatsuji2015SolvingTS,
  title={Solving the Schr{\"o}dinger equation of molecules by relaxing the antisymmetry rule: Inter-exchange theory.},
  author={H. Nakatsuji and H. Nakashima},
  journal={The Journal of chemical physics},
  year={2015},
  volume={142 19},
  pages={
          194101
        }
}
The Schrödinger equation (SE) and the antisymmetry principle constitute the governing principle of chemistry. A general method of solving the SE was presented before as the free complement (FC) theory, which gave highly accurate solutions for small atoms and molecules. We assume here to use the FC theory starting from the local valence bond wave function. When this theory is applied to larger molecules, antisymmetrizations of electronic wave functions become time-consuming and therefore, an… Expand
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