![]() See also this paper looking at catalytic reactions. The DZP basis set could be a good starting point, especially for geometry optimization. See also the documentation for more technical details and the basis set database in ADF. containing diffuse functions (“AUG”, for describing anions and diffuse excitations), even-tempered basis sets (“ET”, for describing core electron binding energies), and optimized for ESR A-tensor and NMR spin-spin coupling calculations (ZORA/QZ4P-J). There are also specialized basis sets, e.g. For hybrid functionals, the use of frozen cores usually is fine for geometries and non-core spectroscopic properties. In general, we recommend the use of frozen core basis sets for LDA and GGA functionals if available.Īll electron basis sets are required in case of SAOP, meta-GGA and meta-hybrid functionals, functionals that use LibXC, post-KS calculations like GW, RPA, MP2 or double hybrids. Inner electrons of (atomic) fragments can be frozen during the molecular calculation, this is denoted with ‘small’, ‘medium’ or ‘large’, or by specifically specifying up to which shell the electrons are frozen. For example, the DZP basis has double zeta + 1 polarization function. The nomenclature of the STO basis sets in ADF: D, T, and Q stand for double, triple, and quadruple, and (n)P stands for n polarization functions. Please check the literature carefully and check the robustness of the results by using a large basis set eventually, if possible. Some general recommendations follow below, which are by no means definite.
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