A rigorous and optimized strategy for the evaluation of the Boys function kernel in molecular electronic structure theory

2015 ◽  
Vol 36 (18) ◽  
pp. 1390-1398 ◽  
Author(s):  
Alexander K. H. Weiss ◽  
Christian Ochsenfeld
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Molecular Electronic ◽  
Molecular Electronic Structure ◽  
Boys Function

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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