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Geometry optimization of molecules within an LCGTO local‐density functional approach
Author(s) -
Mintmire J. W.
Publication year - 1990
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560382483
Subject(s) - density functional theory , energy minimization , gaussian , atomic orbital , range (aeronautics) , orbital free density functional theory , hybrid functional , energy functional , optimization problem , physics , scheme (mathematics) , computer science , statistical physics , geometry , mathematics , algorithm , mathematical analysis , quantum mechanics , materials science , composite material , electron
We describe our implementation of geometry optimization techniques within the linear combination of Gaussian‐type orbitals ( LCGTO ) approach to local‐density functional theory. The algorithm for geometry optimization is based on the evaluation of the gradient of the total energy with respect to internal coordinates within the local‐density functional scheme. We present optimization results for a range of small molecules which serve as test cases for our approach.