Gaussian basis sets for the transition metals of the first and second series

Abstract

Gaussian basis sets consisting of, respectively, (13s, 7p, 5d) and (14s, 8p, 7d) Gaussian functions have been optimized for the transition metal atoms of the first and second series. The optimization criteria and the applicability of these atomic sets for molecular calculations are discussed.

Keywords

Series (stratigraphy)GaussianBasis (linear algebra)Statistical physicsTransition (genetics)STO-nG basis setsTransition metalMathematicsPhysicsComputational chemistryChemistryQuantum mechanicsMoleculeBasis setGeometryGeology

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Publication Info

Year: 1981
Type: article
Volume: 75
Issue: 8
Pages: 3954-3961
Citations: 82
Access: Closed

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APA Style

                            
                                
                                    Isabella Hyla‐Kryspin, 
                                
                                    Jean Demuynck, 
                                
                                    Alain Strich
                                
                                et al.
                            
                            (1981). 
                            Gaussian basis sets for the transition metals of the first and second series. 
                            The Journal of Chemical Physics
                            , 75
                            (8)
                            , 3954-3961.
                            https://doi.org/10.1063/1.442552
                        

Identifiers

DOI: 10.1063/1.442552