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We want to restore the final H matrix by taking use of the coefficient matrix and the eigenvalue diagonal matrix. How shall we take care of the S overlap matrix in the process? Are the states provided in xTb output are orthogonal?
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We want to restore the final H matrix by taking use of the coefficient matrix and the eigenvalue diagonal matrix. How shall we take care of the S overlap matrix in the process? Are the states provided in xTb output are orthogonal?
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