Open AccessA comparison of polarized double-zeta basis sets and natural orbitals for full configuration interaction benchmarks
Author(s) -
Micah L. Abrams,
C. David Sherrill
Publication year - 2003
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.1532313
Subject(s) - basis set , basis (linear algebra) , sto ng basis sets , atomic orbital , configuration interaction , natural bond orbital , computation , full configuration interaction , computational chemistry , benchmark (surveying) , localized molecular orbitals , molecular orbital , atomic physics , chemistry , linear combination of atomic orbitals , molecular physics , physics , mathematics , molecule , quantum mechanics , algorithm , geometry , density functional theory , geodesy , geography , electron
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom