Basis Set Effects on Calculated Geometries: 6-311-G** vs. aug-cc-pvdz. J. Comput. Chem. 2004, 25, 1342-1346. [CrossRef] [PubMed]Basis set effects on calculated geometries: 6-311++G** vs. aug-cc-pVDZ. Wiberg Kenneth B. Journal of computational chemistry . 2004...
usually gives very good results, but for larger basis sets it may overestimate the basis set ...
To understand how to get the number of functions take the cc-pVDZ basis set for H: There are two s (L=0) orbitals and one p (L=1) orbital that has 3 components along the z axis (mL=-1,0,1) corresponding to px, py and pz. Thus, five spatial orbitals in total. Note that ea...
Whereas 6-311++G** usually leads to satisfactory structures, this was not true with aug-cc-pVDZ, although it uses more basis functions than the former set. In addition, the smaller 6-311++G** invariably leads to lower calculated energies than aug-cc-pVDZ. With a given basis set, CCSD...
→ 59 func.To understand how to get the number of functions take the cc-pVDZ basis set for ...
#BASIS SET: (5s,2p) -> [3s,2p]H S 13.0100000 0.0196850 1.9620000 0.1379770 0....