Systematic Approaches to Predictive Computational Chemistry using the Correlation Consistent Basis Sets

Systematic Approaches to Predictive Computational Chemistry using the Correlation Consistent Basis Sets

The development of the correlation consistent basis sets, cc-pVnZ (where n = D, T, Q, etc.) have allowed for the systematic elucidation of the intrinsic accuracy of ab initio quantum chemical methods. In density functional theory (DFT), where the cc-pVnZ basis sets are not necessarily optimal in the...

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Bibliographic Details
Main Author: Prascher, Brian P.
Other Authors: Wilson, Angela K.
Format: Others
Language:English
Published: University of North Texas 2009
Subjects:
Computational chemistry
FOOF
germanium
ab initio
silicon
density functional theory
correlation consistent basis sets
Chemistry > Mathematics.
Gaussian basis sets (Quantum mechanics)
Molecular orbitals.
Density functionals.
Chemistry > Computer simulation.
Chemistry > Data processing.
Online Access:https://digital.library.unt.edu/ark:/67531/metadc9920/

Internet

https://digital.library.unt.edu/ark:/67531/metadc9920/

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