# Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton

@article{Wilson1993GaussianBS, title={Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton}, author={Angela K. Wilson and David E. Woon and Kirk A. Peterson and Thorn H. Dunning}, journal={Journal of Chemical Physics}, year={1993}, volume={110}, pages={1358-1371} }

Valence correlation consistent and augmented correlation consistent basis sets have been determined for the third row, main group atoms gallium through krypton. The methodology, originally developed for the first row atoms, was first applied to the selenium atom, resulting in the expected natural groupings of correlation functions (although higher angular momentum functions tend to be relatively more important for the third row atoms as they were for the second row atoms). After testing the…

## Figures and Tables from this paper

## 1,824 Citations

Systematically convergent basis sets for explicitly correlated wavefunctions: the atoms H, He, B-Ne, and Al-Ar.

- ChemistryThe Journal of chemical physics
- 2008

The new basis sets have been optimized for use with explicitly correlated F12 methods and are shown to yield much improved convergence toward the complete basis set limit in MP2-F12/3C calculations on several small molecules involving elements of both the first and second row.

Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited

- Chemistry
- 2001

For molecules containing second row atoms, unacceptable errors have been found in extrapolating dissociation energies calculated with the standard correlation consistent basis sets to the complete…

Correlation consistent basis sets for explicitly correlated wavefunctions: pseudopotential-based basis sets for the post-d main group elements Ga-Rn.

- ChemistryThe Journal of chemical physics
- 2014

New correlation consistent basis sets, cc-pVnZ-PP-F12 (n = D, T, Q), for all the post-d main group elements Ga-Rn have been optimized for use in explicitly correlated F12 calculations, and are particularly efficient at accurately recovering the large correlation effects of the outer-core d electrons.

Gaussian basis sets for use in correlated molecular calculations. VIII. Standard and augmented sextuple zeta correlation consistent basis sets for aluminum through argon

- Chemistry
- 2000

Standard and augmented correlation consistent sextuple zeta (cc-pV6Z and aug-cc-pV6Z) basis sets have been determined for the second-row atoms aluminum through argon. Using these sets, dissociation…

Accurate energetics of small molecules containing third-row atoms Ga-Kr: a comparison of advanced ab initio and density functional theory.

- ChemistryThe Journal of chemical physics
- 2004

Advanced ab initio [coupled cluster theory through quasiperturbative triple excitations (CCSD(T))] and density functional (B3LYP) computational chemistry approaches were used in combination with the standard and augmented correlation consistent polarized valence basis sets to investigate the energetic and structural properties of small molecules containing third-row (Ga-Kr) atoms.

An improved 6-31G basis set for atoms Ga through Kr

- Chemistry
- 2007

A modification of the popular 6-31G* basis set, recently introduced for the first-row transition metals (Mitin et al., J Chem Phys 2003, 118, 7775), has been extended to cover the third-row atoms…

Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg

- Chemistry
- 2011

Correlation consistent basis sets of double-ζ through quintuple-ζ quality for the alkali and alkaline earth metals Li, Be, Na, and Mg have been developed, including the valence (cc-pVnZ), augmented…

Molecular core-valence correlation effects involving the post-d elements Ga-Rn: benchmarks and new pseudopotential-based correlation consistent basis sets.

- ChemistryThe Journal of chemical physics
- 2010

The effect of additional tight functions for Hartree-Fock and valence sp correlation was found to be surprisingly large, especially for the post-4d and post-5d elements.

Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc-Zn.

- ChemistryThe Journal of chemical physics
- 2005

Two families of basis sets that systematically converge towards the complete basis set (CBS) limit have been developed for the first-row transition metal elements Sc-Zn and nonrelativistic and Douglas-Kroll-Hess (-DK) relativistic are presented.

Relativistic effects determined using the Douglas-Kroll contracted basis sets and correlation consistent basis sets with small-core relativistic pseudopotentials.

- Chemistry, PhysicsThe Journal of chemical physics
- 2005

The coupled cluster approximation with single, double, and quasiperturbative triple excitations was used in combination with the Douglas-Kroll contracted correlation consistent basis sets to investigate the impact of scalar relativistic corrections on energetic and structural properties of small molecules containing third-row (Ga-Kr) atoms.

## References

SHOWING 1-10 OF 27 REFERENCES

Near Hartree-Fock quality GTO basis sets for the first- and third-row atoms

- Chemistry
- 1989

Energy‐optimized, near Hartree–Fock quality GTO basis sets are reported for the first‐row (Li to Ne) and third‐row (K to Kr) atoms. The most accurate basis sets reported for the first row are…

Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

- Chemistry
- 1990

SummaryGenerally contracted basis sets for second row atoms have been constructed using the Atomic Natural Orbital (ANO) approach, with modifications for allowing symmetry breaking and state…

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

- Chemistry
- 1989

In the past, basis sets for use in correlated molecular calculations have largely been taken from single configuration calculations. Recently, Almlof, Taylor, and co‐workers have found that basis…

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions

- Chemistry
- 1992

The calculation of accurate electron affinities (EAs) of atomic or molecular species is one of the most challenging tasks in quantum chemistry. We describe a reliable procedure for calculating the…

Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First‐Row Atoms

- Chemistry
- 1970

The contraction of Gaussian basis functions for use in molecular calculations is investigated by considering the effects of contraction on the energies and one‐electron properties of the water and…

Application of systematic sequences of wave functions to the water dimer

- Chemistry
- 1992

A systematic series of calculations encompassing a wide range of basis sets and correlated methods has been used to estimate the complete basis set, full CI hydrogen bond strength in the water dimer…

Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H2→H2+H reaction

- Chemistry
- 1994

Using systematic sequences of correlation consistent Gaussian basis sets from double to sextuple zeta quality, the classical barrier height of the H+H2 exchange reaction has been calculated by…

Accurate multireference configuration interaction calculations of the potential energy function and the dissociation energy of N2

- Chemistry
- 1991

The potential energy function of the N2 molecule is calculated using the internally contracted multireference CI method (CMRCI) and complete active space SCF (CASSCF) reference wave functions. A full…

Proton affinities of ammonia, water, and hydrogen fluoride and their anions: a quest for the basis-set limit using the Dunning augmented correlation-consistent basis sets

- Chemistry
- 1993

Proton affinities of NH 3 , H 2 O, HF, NH 2 - , OH - and F - have been computed using many-body MOller-Plesset perturbation theory with the Dunning correlation-consistent polarized split-valence…

Methods of Electronic Structure Theory

- Chemistry
- 1977

1. Gaussian Basis Sets for Molecular Calculations.- 2. The Floating Spherical Gaussian Orbital Method.- 3. The Multiconfiguration Self-Consistent Field Method.- 4. The Self-Consistent Field Equations…