On the performance of atomic natural orbital basis sets: A full configuration interaction study

1990 ◽  
Vol 93 (7) ◽  
pp. 4982-4985 ◽  
Author(s):  
F. Illas ◽  
J. M. Ricart ◽  
J. Rubio ◽  
P. S. Bagus
Keyword(s):  
Configuration Interaction ◽  
Basis Sets ◽  
Natural Orbital ◽  
Interaction Study ◽  
Full Configuration Interaction ◽  
Orbital Basis ◽  
Atomic Natural Orbital

The harmonic frequencies of benzene. A case for atomic natural orbital basis sets

1997 ◽  
Vol 275 (3-4) ◽  
pp. 414-422 ◽  
Author(s):  
Jan M.L. Martin ◽  
Peter R. Taylor ◽  
Timothy J. Lee
Keyword(s):  
Basis Sets ◽  
Natural Orbital ◽  
Harmonic Frequencies ◽  
Orbital Basis ◽  
Atomic Natural Orbital

Atomic natural orbital basis sets for transition metals

1993 ◽  
Vol 86 (1-2) ◽  
pp. 13-24 ◽  
Author(s):  
Charles W. Bauschlicher ◽  
Peter R. Taylor
Keyword(s):  
Transition Metals ◽  
Basis Sets ◽  
Natural Orbital ◽  
Orbital Basis ◽  
Atomic Natural Orbital

New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3

2008 ◽  
Vol 112 (45) ◽  
pp. 11431-11435 ◽  
Author(s):  
Björn O. Roos ◽  
Roland Lindh ◽  
Per-Åke Malmqvist ◽  
Valera Veryazov ◽  
Per-Olof Widmark ◽  
...  
Keyword(s):  
Basis Sets ◽  
Natural Orbital ◽  
Orbital Basis ◽  
Lanthanide Atoms ◽  
Atomic Natural Orbital

The not-so-peculiar case of calcium oxide: a weakness in atomic natural orbital basis sets for calcium

2000 ◽  
Vol 98 (16) ◽  
pp. 1227-1231 ◽  
Author(s):  
Steven S. Wesolowski ◽  
Edward F. Valeev ◽  
Rollin A. King ◽  
Victor Baranovski ◽  
Henry F. Schaefer
Keyword(s):  
Calcium Oxide ◽  
Basis Sets ◽  
Natural Orbital ◽  
Orbital Basis ◽  
Peculiar Case ◽  
Atomic Natural Orbital
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