Program UHF for open shell molecules by means of unrestrictive Hartree Fock Roothaan method; The formula for the open-shell system is also given.

  • 计算开壳层分子的UHF程序;本文对开壳层体系自旋非限制的Hartree-Fork计算,也推导了类似的公式。

  • 互联网摘选 2025-01-20 18:56:23

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