What is 6-31G D 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.

What is split valence basis set?

Basis sets of this type are called “split valence” basis sets as the description of valence orbitals are split into two (or more) basis functions. A related term is “double zeta” in reminiscence of the greek symbol used for the orbital exponents of STOs.

What is B3lyp?

B3lyp is a functional, that includes exact exchange and GGA corrections in addition to LDA electron-electron and electron-nuclei energy. The weights of the parts were fit to reproduce geometry of a test suite of small molecules. As such use of b3lyp for calculations with heavier atoms is questionable.

What are split valence basis sets?

How many basis functions are there in 6-31G?

13 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).

What does CC-pVTZ mean?

correlation consistent basis set
cc-pvtz is a dunning’s correlation consistent basis set (triple zeta) which has redundant function removed and has been rotated in order to increase computational efficiency . in this basis set polarization function included in definition (in contrast 6-311g) .

What do you call a split valence basis set?

Basis sets of this type are called “split valence” basis sets as the description of valence orbitals are split into two (or more) basis functions. A related term is “double zeta” in reminiscence of the greek symbol used for the orbital exponents of STOs.

When to use more than one basis function per valence electron?

The description of the valence electrons can be significantly improved over that in the minimal STO-3G basis set, if more than one basis function is used per valence electron. Basis sets of this type are called “split valence” basis sets as the description of valence orbitals are split into two (or more) basis functions.

Which is the best basis set for iodine?

Doing some Crystal Explorer simulations and this seems the only decent basis set which covers all the halogens. Does it give meaningful and quantitative results? Use basis set qzvp for iodine.

Is there any other basis set than LANL2DZ?

Atomic number out of range for 6-31G basis set. !!! Good luck! Dear all, Is there any other improved basis set than LanL2DZ for Iodine (53 valence electrons) as it is only having only 8 basis function? which is less than the minimal basis set. Very helpful thread!