Generation, contraction, and polarisation of Gaussian basis sets for atomic and molecular calculations using the generator coordinate method with polynomial discretisation: atoms from Na through Cl-Reference-Cited by-同舟云学术

Generation, contraction, and polarisation of Gaussian basis sets for atomic and molecular calculations using the generator coordinate method with polynomial discretisation: atoms from Na through Cl

Published:2021 Issue:31 Volume:23 Page:16989-16997
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

R. Guimarães Amanda¹²³⁴⁵^ORCID,Barbosa Rugles C.⁶⁷⁵^ORCID,Mora Tello Ana Cristina¹²³⁴⁵^ORCID,P. da Silva Aldineia¹²³⁴⁵^ORCID,A. Alves Júlia M.¹²³⁴⁵,Palhares Maringolo Milena¹²³⁴⁵,B. F. da Silva Albérico¹²³⁴⁵^ORCID

Affiliation:

1. Departamento de Química e Física Molecular

2. Instituto de Química de São Carlos

3. Universidade de São Paulo

4. São Carlos

5. Brazil

6. Centro Regional de Ciências Nucleares do Centro Oeste-CRCN-CO

7. Abadia de Goiás – GO

Abstract

The pGCHF basis sets for second-row atoms were generated using the CG method based on polynomial integral expansion to discretise the GWHF equations. These new basis sets can achieve competitive accuracy while describing atomisation energies.

Funder

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Fundação de Amparo à Pesquisa do Estado de São Paulo

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP01879E

Reference62 articles.

1. Gaussian basis sets for molecular applications

2. Atomic orbital basis sets

3. Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system

4. Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements

5. Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules