What is the LANL2DZ basis set?

LANL2DZ (Los Alamos National Laboratory 2 Double-Zeta), which is a widely used ECP type basis set was used to model the metal atoms19. This mixed basis set was created through the use of the GEN keyword in Gaussian 03.

How do you choose a basis set for a Gaussian?

Gaussian basis sets are identified by abbreviations such as N-MPG*. N is the number of Gaussian primitives used for each inner-shell orbital. The hyphen indicates a split-basis set where the valence orbitals are double zeta.

What is LANL2DZ?

Acronym. Definition. LANL2DZ. Los Alamos National Laboratory 2-double-z (density functional theory)

What is B3LYP?

B3LYP is the most famous hybrid density functional theory model, which includes Hartree–Fock exchange, local exchange, gradient exchange correction, local correlation, and gradient correlation correction.

What is a basis set in computational chemistry?

A basis set in theoretical and computational chemistry is a set of functions (called basis functions) which are combined in linear combinations (generally as part of a quantum chemical calculation) to create molecular orbitals.

What is 6-31G basis set?

6-31G means each inner shell (1s orbital) STO is a linear combination of 6 primitives and each valence shell STO is split into an inner and outer part (double zeta) using 3 and 1 primitive Gaussians, respectively (see Table 11.2. 1 for other examples). Basis set.

What is effective core potential?

Effective core potentials (ECPs) are used to replace the inner (core) electrons of atomic and molecular systems by an effective potential and treat only the valence electrons explicitly in quantum mechanical calculations.

Is B3LYP a hybrid functional?

Abstract. The B3LYP hybrid functional has shown to successfully predict a wide range of molecular properties. For periodic systems, however, the failure to attain the exact homogeneous electron gas limit as well as the semiempirical construction turns out to be a major drawback of the functional.

What is meta GGA?

Meta-GGA (6, 7, 10, 11) is the highest rung at the semilocal level of Jacob’s ladder of DFT, (12) which includes the kinetic energy density as an input in addition to the electron density and its density gradient.

What does double zeta mean?

Double-zeta basis Sets The function with the large zeta accounts for charge near the nucleus, while the function with the smaller zeta accounts for the charge distribution at larger values of the distance from the nucleus. This expanded basis set is called a double-zeta basis set.

What is a basis set used for?

A basis set is, in fact, a mathematical description of the orbitals of a system, which is used for an approximate theoretical calculation or modeling.