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Accelerating MP2C dispersion corrections for dimers and molecular crystals
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10.1063/1.4809981
/content/aip/journal/jcp/138/22/10.1063/1.4809981
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/22/10.1063/1.4809981

Figures

Image of FIG. 1.
FIG. 1.

Comparison of , , and their difference Δ as a function of basis set for the parallel-displaced benzene dimer. Although the individual MC (red) and DC (blue) dispersion energies converge slowly with basis set, the MC and DC MP2C corrections are nearly identical.

Image of FIG. 2.
FIG. 2.

Correlation between MC and DC MP2C corrections for the S22 test set.

Image of FIG. 3.
FIG. 3.

Relative polymorph energetics for oxalyl dihydrazide. The MP2 ordering is incorrect, while both the MC and DC MP2C algorithms produce identical orderings with very similar energetics.

Tables

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Table I.

Root-mean-square errors (kJ/mol) for MP2 and MC basis MP2C relative to CCSD(T)/CBS-limit benchmarks on the S22x5 and S66a8 test sets.

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Table II.

Lattice energies for seven small-molecule molecular crystals (kJ/mol).

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Table III.

Lattice energies for the two known polymorphs of aspirin in the aug-cc-pVTZ basis (kJ/mol).

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Table IV.

Approximate counterpoise-corrected MP2C single-point energy timings in hours for crystalline oxalyl dihydrazide (α form) and aspirin (form I). The MP2C timings represent the time for the dispersion correction only; total job times are obtained by adding the MP2C and RI-MP2 timings.

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/content/aip/journal/jcp/138/22/10.1063/1.4809981
2013-06-14
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Accelerating MP2C dispersion corrections for dimers and molecular crystals
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/22/10.1063/1.4809981
10.1063/1.4809981
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