Accurate molecular integrals and energies using combined plane wave and Gaussian basis sets in molecular electronic structure theory

2002 ◽  
Vol 116 (18) ◽  
pp. 7795-7805 ◽  
Author(s):  
László Füsti-Molnar ◽  
Peter Pulay
Keyword(s):  
Electronic Structure ◽  
Plane Wave ◽  
Electronic Structure Theory ◽  
Basis Sets ◽  
Structure Theory ◽  
Molecular Electronic ◽  
Gaussian Basis Sets ◽  
Molecular Integrals ◽  
Molecular Electronic Structure

Convergent energies and anharmonic vibrational spectra of Ca2H2 and Ca2H4 constitutional isomers

2019 ◽  
Vol 21 (21) ◽  
pp. 10914-10922 ◽  
Author(s):  
Michael C. Bowman ◽  
Gary E. Douberly ◽  
Henry F. Schaefer
Keyword(s):  
Electronic Structure ◽  
Vibrational Spectra ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Molecular Electronic ◽  
Molecular Electronic Structure

Three constitutional isomers of both Ca2H2 and Ca2H4 have been characterized with molecular electronic structure theory.

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