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It is still debated if DFT methods should be considered ab initio, considering that the development of functionals requires the use of parameters. Since the number of parameters is low (compared to other semiempirical methods), and since the quality of results is comparable to wavefunction based methods, we prefer to classify DFT as an ab initio technique.
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It is still debated if DFT methods should be considered ab initio, considering that the development of functionals requires the use of parameters. Since the number of parameters is low (compared to other semiempirical methods), and since the quality of results is comparable to wavefunction based methods, we prefer to classify DFT as an ab initio technique.
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r; for the most recent estimates of their value, check ref 50.
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r; for the most recent estimates of their value, check ref 50.
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This value is also in good agreement with recent accurate experimental results (see ref 46) according to which uμ, 2.9 ± 0.6 D. Though, on the one hand it should be noted that a direct measurement of the dipole moment of liquid water does not exist, the best estimate being based on the analysis of the X-ray structure; on the other hand, the method employed here allows to compute the static dipole moment neglecting the dynamical contributions. For a thorough explanation of this issue we refer to ref 47
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This value is also in good agreement with recent accurate experimental results (see ref 46) according to which uμ = 2.9 ± 0.6 D. Though, on the one hand it should be noted that a direct measurement of the dipole moment of liquid water does not exist, the best estimate being based on the analysis of the X-ray structure; on the other hand, the method employed here allows to compute the static dipole moment neglecting the dynamical contributions. For a thorough explanation of this issue we refer to ref 47.
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46
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