Collect. Czech. Chem. Commun. 1983, 48, 1799-1809

Case studies of some atoms-in-molecules formulations

Rudolf Polák and Jan Vojtík

J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 121 38 Prague 2


Four versions (Hermitian, non-Hermitian, Schmidt- and symmetrically orthogonalized) of the atoms-in-molecules method are applied to calculate potential energy curves of the H2, HeH and HF species. By comparing the results of various approaches among themselves and to external accurate data, conclusions are drawn concerning the reliability of the individual solutions.