What is 6-31G basis set?
What is 6-31G basis set?
The 6-31G* basis set (defined for the atoms H through Zn) is a valence double-zeta polarized basis set that adds to the 6-31G set five d-type Cartesian-Gaussian polarization functions on each of the atoms Li through Ca and ten f-type Cartesian Gaussian polarization functions on each of the atoms Sc through Zn.
How many basis functions atomic orbitals would there be in a 6-31G D calculation on h2o?
24 basis functions
A RHF/6-31G(d,p) calculation on water involves 24 basis functions: 13 basis functions for the 6-31G part (just like for 3-21G) plus 3 p-type polarization functions on each H atom and 5 d-type polarization functions (some programs use 6 Cartesian d-functions instead of the usual 5).
How to form 6-31G basis set for carbon?
I read that for 3-21G, given the following basis set for carbon (from Basis Set Exchange): C S 172.2560000 0.0617669 25.9109000 0.3587940 5.5333500 0.7007130 C SP 3.6649800 -0.3958970 0.2364600 0.7705450 1.2158400 0.8606190 C SP 0.1958570 1.0000000 1.0000000
Who are the developers of basis set exchange?
The Basis Set Exchange is developed as a collaboration between the Molecular Sciences Software Institute (MolSSI) and the Pacific Northwest National Lab/Environmental Molecular Sciences Laboratory (PNNL/EMSL)
What do you call a basis set with multiple basis functions?
Basis sets in which there are multiple basis functions corresponding to each valence atomic orbital are called valence double, triple, quadruple-zeta, and so on, basis sets (zeta, ΞΆ, was commonly used to represent the exponent of an STO basis function ).
Which is more efficient basis set or Pople basis set?
For Hartree-Fock or density functional theory, however, Pople basis sets are more efficient (per unit basis function) as compared to other alternatives, provided that the electronic structure program can take advantage of combined sp shells.