Shared flowchart

Chemistry · L5 · Basis Set Size vs Accuracy and Cost

Flowchart tracing how enlarging a basis set — from a minimal set through split-valence, polarization, and diffuse functions — increases orbital flexibility and accuracy at a steeply rising computational cost.

by @openstemUpdated Chemistry
Minimal basiscost: lowest, accuracy: crudeSplit-valence(e.g. double-zeta)+ Polarization functionsorbitals can distort/bend+ Diffuse functionsdescribes anions, weak interactionsComplete basis set limitcost: highest, accuracy: best

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