Selection of an Appropriate Basis Set for Accurate Description of Binding Energy: A First Principles Study

Authors : Salih AKBUDAK

Pages : 847-853

Doi:10.19113/sdufbed.76392

View : 20 | Download : 10

Publication Date : 2017-11-01

Article Type : Research Paper

Abstract :Binding energies of Ar 2 and H 2 dimers have been investigated using correlation consistent cc-pVXZ and aug-cc-pVXZ basis sets together with Coupled Cluster with Singles and Doubles with Perturbative Triples insert ignore into journalissuearticles values(CCSDinsert ignore into journalissuearticles values(T);); method. Two point extrapolations to complete basis set limit has been applied to reduce basis set incompleteness insert ignore into journalissuearticles values(BSIE); error. Discrepancy of our theoretical binding energy values from current experimental binding energy values in literature both for Ar 2 and H 2 dimers observed to be less than 1kcal/mol.
Keywords : Binding energy, Correlation Consistent basis sets, Electronic structure methods, Coupled Cluster Singles and Doubles with Perturbative Triples CCSD T, ,