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more..
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21
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16944364855
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A development version of Gaussian 94 with a new CAS-CI code has been used for these computations (PC)
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(b) A development version of Gaussian 94 with a new CAS-CI code has been used for these computations (PC).
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23
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24
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16944364661
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note
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(b) At an optimized point on the hypersphere, the gradient is zero in the subspace on the n - 1 variables excluding the constraint corresponding to the radius of the hypersphere. The gradient in the full n-dimensional space (the "residual forces") points in the direction of the steepest decent path in mass-weighted coordinates and corresponds to the initial relaxation direction.
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