Shared flowchart

Chemistry · L5 · Choosing a Computational Method

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Decision flowchart for picking Hartree-Fock, DFT, or a correlated wavefunction method (e.g. MP2/CCSD) based on system size and how much accuracy the question demands.

by @openstemUpdated Chemistry
What do you need to calculate?How large is the system?DFTGood accuracy/cost balanceHow much accuracydoes the question need?Hartree-FockFast, no correlationCorrelated methode.g. MP2, CCSDExpect errors inbond energies + barriersAccept steepcomputational costLarge (100s of atoms)Small (few atoms)Qualitative trends onlyChemical accuracy (~1 kcal/mol)

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