scholarly journals Basis set construction for molecular electronic structure theory: Natural orbital and Gauss–Slater basis for smooth pseudopotentials

2011 ◽  
Vol 134 (6) ◽  
pp. 064104 ◽  
Author(s):  
F. R. Petruzielo ◽  
Julien Toulouse ◽  
C. J. Umrigar
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Theory ◽  
Basis Set ◽  
Structure Theory ◽  
Natural Orbital ◽  
Molecular Electronic ◽  
Molecular Electronic Structure ◽  
Slater Basis

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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