Multiconfiguration wave functions for quantum Monte Carlo calculations of first‐row diatomic molecules

@inproceedings{Filippi1996MulticonfigurationWF,
  title={Multiconfiguration wave functions for quantum Monte Carlo calculations of first‐row diatomic molecules},
  author={Claudia Filippi and C. J. Umrigar},
  year={1996}
}
We use the variance minimization method to determine accurate wave functions for first‐row homonuclear diatomic molecules. The form of the wave function is a product of a sum of determinants and a generalized Jastrow factor. One of the important features of the calculation is that we are including low‐lying determinants corresponding to single and double excitations from the Hartree–Fock configuration within the space of orbitals whose atomic principal quantum numbers do not exceed those… CONTINUE READING

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  • Theor . Chem . Acta