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ACES II. The package also contains modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P. R. Taylor, the ABACUS integral derivative program written by T. U. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and P. R. Taylor, and the PROPS property evaluation integral code of P. R. Taylor
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J. F. Stanton, J. Gauss, W. J. Lauderdale, J. D. Watts, and R. J. Bartlett, ACES II. The package also contains modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P. R. Taylor, the ABACUS integral derivative program written by T. U. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and P. R. Taylor, and the PROPS property evaluation integral code of P. R. Taylor.
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85033174618
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note
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1 symmetry and therefore has no effect on the harmonic vibrational frequencies of the C̃ state as determined at UHF-based correlated levels of theory. The relationship between the eigenvalues of the orbital Hessian and anomolous harmonic vibrational frequencies, as well as the effect of instabilities on correlated wavefunctions have been discussed in detail by Burton, et al. (Ref. 10) and by Allen, et al. (Ref. 40).
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44
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85033169782
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note
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-1, respectively (cf. Table I).
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48
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0001126914
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Handy, N.C.1
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Head-Gordon, M.3
Raghavachari, K.4
Trucks, G.W.5
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