Expectation value S2
In ADF2004.01, the expectation value of S2 will be printed in unrestricted calculations. This allows one to check the amount of spin contamination in the final result.
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Expectation value S2In ADF2004.01, the expectation value of S2 will be printed in unrestricted calculations. This allows one to check the amount of spin contamination in the final result. |
