ADAPTATION OF D2H ABINITIO COMPUTER CODE TO HIGHER-SYMMETRY POINT GROUPS

The imposition of symmetry in electronic structure calculations can be plagued by artifactual symmetry‐breaking in orbital or configuration amplitudes. While most ab initio computer code is well‐developed to impose symmetry constraints in D2h and its subgroups, the problem is not nearly as tractable in higher‐symmetry point groups. This article describes the successful modification of existing D2h ab initio computer code to handle symmetry constraints in higher‐symmetry point groups. Prospects for the development of ab initio computer code that runs fully under any point group are also discussed. Copyright © 1990 John Wiley & Sons, Inc.