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VPROPS (P. R. Taylor), and a modified version of the ABACUS integral derivative package (T. U. Helgaker, H. J. Aa. Jensen, J. Olsen, P. Jørgensen, and P. R. Taylor).
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The UHF stability analysis was performed using ACES II, while the ROHF stability analysis was obtained using PSI and allowed only spin-conserving rotations
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The UHF stability analysis was performed using ACES II, while the ROHF stability analysis was obtained using PSI and allowed only spin-conserving rotations.
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78
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22244433118
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A preliminary investigation indicates that the analytic ROHF second derivatives are not rapidly varying as a function of nuclear configuration, as would be expected for cases where anomalous vibrational frequencies are directly driven by Hartree-Fock instabilities
-
A preliminary investigation indicates that the analytic ROHF second derivatives are not rapidly varying as a function of nuclear configuration, as would be expected for cases where anomalous vibrational frequencies are directly driven by Hartree-Fock instabilities.
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