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Optimizing the geometry of stereoregular polymers. III. Polyyne and the basis set quasi‐linear dependence
Author(s) -
Jacquemin Denis,
Champagne Benoît
Publication year - 2000
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 - 10.1002/1097-461x(2000)80:4/5<863::aid-qua36>3.0.co;2-6
Subject(s) - basis set , basis (linear algebra) , ab initio , molecular orbital , crystal (programming language) , linear molecular geometry , molecular geometry , chemistry , range (aeronautics) , set (abstract data type) , ground state , computational chemistry , physics , molecule , theoretical physics , geometry , atomic physics , quantum mechanics , materials science , mathematics , computer science , composite material , programming language
The ground‐state geometry of polyyne is determined ab initio by crystal‐orbital calculations taking into account the long‐range effects up to the third‐order correction. The basis set quasi‐linear dependence problem is addressed in detail and the impact of removing some dimensions of the atomic basis set on the geometrical derivatives of the total energy is quantitatively evaluated. Comparisons with other theoretical works using either crystal‐orbital or molecular orbital procedures are carried out. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 80: 863–870, 2000