1 resultado para INVARIANCE
em Universitätsbibliothek Kassel, Universität Kassel, Germany
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Resumo:
A program is presented for the construction of relativistic symmetry-adapted molecular basis functions. It is applicable to 36 finite double point groups. The algorithm, based on the projection operator method, automatically generates linearly independent basis sets. Time reversal invariance is included in the program, leading to additional selection rules in the non-relativistic limit.