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The goal is to provide best practices for performing zero Kelvin energy calculations on molecular crystal structures.

Best practices in `0 K' DFT energy calculations on molecular crystal structures

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The goal is to provide best practices for performing zero Kelvin energy calculations on molecular crystal structures.
Optimize crystal structures using a dispersion-corrected density functional, specifically PBE+D.
Evaluate geometric distortions to determine if further energy calculations are necessary.
Conduct single-point energy calculations using a more accurate hybrid functional like PBE0 if needed.
Energy minimization helps assess the accuracy of molecular crystal calculations.
Utilizing hybrid exchange-correlation functionals can improve the precision of energy evaluations.
Consideration of multiple molecular conformations enhances the understanding of energy states.

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This article presents guidelines to accurately perform energy calculations on molecular crystals, aiding non-experts.

Streek et al. (2026) studied this question.

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