Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions

Abstract

A contracted Gaussian basis set (6-311G**) is developed by optimizing exponents and coefficients at the Mo/ller–Plesset (MP) second-order level for the ground states of first-row atoms. This has a triple split in the valence s and p shells together with a single set of uncontracted polarization functions on each atom. The basis is tested by computing structures and energies for some simple molecules at various levels of MP theory and comparing with experiment.

Keywords

Basis setWave functionGaussianValence (chemistry)Basis (linear algebra)STO-nG basis setsAtomic physicsBasis functionPhysicsPolarization (electrochemistry)Atom (system on chip)Computational chemistryMoleculeMathematicsMolecular physicsChemistryQuantum mechanicsGeometryLinear combination of atomic orbitalsComputer sciencePhysical chemistry

Affiliated Institutions

Carnegie Mellon University US

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Publication Info

Year: 1980
Type: article
Volume: 72
Issue: 1
Pages: 650-654
Citations: 16861
Access: Closed

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APA Style

                            
                                
                                    R. Krishnan, 
                                
                                    J. Stephen Binkley, 
                                
                                    Rolf Seeger
                                
                                et al.
                            
                            (1980). 
                            Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions. 
                            The Journal of Chemical Physics
                            , 72
                            (1)
                            , 650-654.
                            https://doi.org/10.1063/1.438955
                        

Identifiers

DOI: 10.1063/1.438955