Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. Part III: partitioning into torsional groups

Sugden, I.J.; Bowskill, D.H.; Tan, B.I.; Zhang, Y.; Adjiman, C.S.; Pantelides, C.C.

doi:10.1107/S2052520624010072

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 4
Parity plot for the intramolecular energy predicted by the LAM with torsional group partitioning versus intramolecular energy computed quantum mechanically for molecule XX. The blue circles correspond to the partitioning of the eight flexible torsions into two groups and the red triangles to full partitioning into eight independent groups.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 81| Part 1| February 2025| Pages 114-127

https://doi.org/10.1107/S2052520624010072

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