Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit
Justin Villard, Martin P Bircher, Ursula Rothlisberger · 2023
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Description
Villard, Bircher, and Rothlisberger compare two math bases for a quantum chemistry method in twenty twenty-three. The method, called MP2, estimates how electrons in a molecule affect each other. One basis builds on smooth waves that fill all space. The other builds on sets centered on each atom, which can add a known error for weak bonds.
They worked out bond strengths for twenty pairs of molecules with the wave basis, free of that error. Atom based sets, when cleaned of the error and pushed far, came very close. They tested thirteen ways to stretch smaller sets to the limit. Gaps grew for larger systems, which may cap how exact the atom sets can be.
Catalog record
| CREATOR | Justin Villard, Martin P Bircher, Ursula Rothlisberger |
|---|---|
| YEAR | 2023 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 74 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |