# Double-hybrid density-functional theory applied to molecular crystals.

@article{Sharkas2014DoublehybridDT, title={Double-hybrid density-functional theory applied to molecular crystals.}, author={Kamal Sharkas and Julien Toulouse and Lorenzo Maschio and Bartolomeo Civalleri}, journal={The Journal of chemical physics}, year={2014}, volume={141 4}, pages={ 044105 } }

We test the performance of a number of two- and one-parameter double-hybrid approximations, combining semilocal exchange-correlation density functionals with periodic local second-order Møller-Plesset (LMP2) perturbation theory, for calculating lattice energies of a set of molecular crystals: urea, formamide, ammonia, and carbon dioxide. All double-hybrid methods perform better on average than the corresponding Kohn-Sham calculations with the same functionals, but generally not better than…

## 25 Citations

### Range-separated double-hybrid density-functional theory applied to periodic systems.

- ChemistryThe Journal of chemical physics
- 2015

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- ChemistryJournal of chemical theory and computation
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- PhysicsThe Journal of chemical physics
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- ChemistryJournal of chemical theory and computation
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Temperature-dependent sublimation enthalpies for a set of selected 22 molecular crystals in their low-temperature phases are calculated by a computational methodology developed and validated by comparison to critically evaluated literature experimental data.

### Designing a paradigm for parameter-free double-hybrid density functionals through the adiabatic connection path

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- ChemistryThe Journal of chemical physics
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The nature and importance of the binding forces in every molecular pair tackled are revealed and revised estimates of the effects of two- and three-body terms are provided, leading to accurate results in close agreement with experimental (sublimation enthalpies) reference values.

### Assessment of Different Quantum Mechanical Methods for the Prediction of Structure and Cohesive Energy of Molecular Crystals.

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A comparative assessment of the accuracy of different quantum mechanical methods for evaluating the structure and the cohesive energy of molecular crystals is presented and the B3LYP-D* method combined with a TZP basis set gives the best results.

### CCSD(T)/CBS fragment-based calculations of lattice energy of molecular crystals.

- ChemistryThe Journal of chemical physics
- 2016

Locally and explicitly correlated methods are found to be computationally effective and reliable methods enabling the application of fragment-based methods for larger systems.

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