12 lines
577 B
Plaintext
12 lines
577 B
Plaintext
MP2D is an open-source code (MIT license, see below) for calculating
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van der Waals dispersion for second-order Moller-Plesset pertubation
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theory. The calculation of the MP2D dispersion correction is analogous
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to MP2C:
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E_MP2D = E_MP2 - E_UCHF + E_CKS
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The UCHF and CKS dispersion energies are calculated according to Grimme's D3
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method. The CKS coefficients identical to those used in D3. The UCHF
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coefficients were calculated specifically for this work. Dispersion
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coefficients are currently available for the following elements:
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H, B, C, N, O, F, Ne, P, S, Cl, Ar, Br
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