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Energy‐optimized GTO basis sets for LCAO Calculations. A Gradient Approach
Author(s) -
Faegri Knut,
Almlof Jan
Publication year - 1986
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540070403
Subject(s) - hessian matrix , basis (linear algebra) , quadratic equation , point (geometry) , linear combination of atomic orbitals , energy (signal processing) , mathematics , basis set , mathematical analysis , algorithm , physics , geometry , quantum mechanics , statistics , molecule
The use of gradient techniques for the development of energy‐optimized basis sets has been investigated. The region where the energy surface is approximately quadratic with a positive definite Hessian is found to be very small for large basis sets. However, scaled Newton‐Raphson methods prove quite effective even when the starting point is outside this region. The analytic calculation of the Hessian is found to be most efficient in terms of computing time.