I have some calculations results I runned previously using Pople's basis sets, mostly 6-311+G(d), under Gaussian09. These days I read some texts on Frank Jensen's family of polarization consistent, segmented basis sets, optimized for DFT (pcseg-0, pcseg-1, pcseg-2, pcseg-3, pcseg-4 and the respective augmented versions). Now I'm thinking about trying to reproduce my results using Jensen's basis set family and Gamess-US.
Said that, I'm not sure about the correspondence between the two sets. I understand in Pople's basis sets, for light elements (first 3 periods of the periodic table) it's common to see people using double zeta(DZ) 3-21G for rough calculations, and either double zeta 6-31G or triple zeta(TZ) 6-311G for more precise work. Both 6-31G and 6-311G can have up to two polarization functions (or none) and up to two diffuse functions (or none) associated, resulting in 2x3x3 = 12 combinations between them (not counting heavier elements, that would require f polarization orbitals). In the table 5 of Nagy, Balazs, and Frank Jensen. “Basis Sets in Quantum Chemistry.” Reviews in Computational Chemistry (2017): 93–150. Print., they group together 3-21G and pcseg-0; 6-31G(d), cc-pVDZ and pcseg-1; and 6-311G(2df), cc-pVTZ and pcseg-2. So I assume each basis set inside these 3 groups to be equivalent (but not sure). As pcseg-2 is the only triple zeta option, despite already falling in the range of f-polarized basis, I suppose that, to map these 12 Pople's basis into the respective Jensen's basis, I need some combination between pcseg-0, pcseg-1, pcseg-2, aug-pcseg-0, aug-pcseg-1 and aug-pcseg-2 over H and heavier atoms (6x6 = 36 possibilities). For me it's not trivial to choose which of the 36 Jensen's possibilities in this range best match the 12 Pople's ones not explicitly cited on the paper. My guess at the closest mapping between the 2 sets is as follow:
Type POPLE's DUNNING JENSEN'S CLOSEST DZ 3-21G pcseg-0 on all atoms? DZ 6-31G ? DZP 6-31G(d) cc-PVDZ pcseg-0 on H, pcseg-1 on heavier? DZP 6-31+G(d) pcseg-0 on H, aug-pcseg-1 on heavier? DZP 6-31G(d,p) pcseg-1 on H, pcseg-1 on heavier? DZP 6-31+G(d,p) pcseg-1 on H, aug-pcseg-1 on heavier? DZP 6-31++G(d,p) aug-pcseg-1 on H, aug-pcseg-1 on heavier? TZ 6-311G ? TZ 6-311+G ? TZP 6-311+G(d) pcseg-0 on H, aug-pcseg-2 on heavier? TZP 6-311G(d,p) pcseg-1 on H, pcseg-2 on heavier? TZP 6-311+G(d,p) pcseg-1 on H, aug-pcseg-2 on heavier? TZP 6-311++G(d,p) aug-pcseg-1 on H, aug-pcseg-2 on heavier? TZP 6-311G(2df) cc-PVTZ pcseg-2 on all
Is my reasoning sound and the proposed equivalence table correct, or did I get it all wrong? If wrong, could somebody please give the correct mapping from Pople's traditional basis sets to Jensen's optimized ones?