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<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> effective core potentials including relativistic effects. V. SCF calculations with ω–ω coupling including results for Au2+, TlH, PbS, and PbSe

A b initio self-consistent field calculations are reported for a series of diatomic molecules using relativistic effective core potentials (REP) and basis sets appropriate for ω...

1980 The Journal of Chemical Physics 70 citations