Abstract
Abstract 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.
Keywords
Hessian matrixBasis (linear algebra)Quadratic equationPoint (geometry)Linear combination of atomic orbitalsEnergy (signal processing)Applied mathematicsMathematicsNewton's methodBasis setMathematical analysisComputational chemistryPhysicsGeometryChemistryQuantum mechanicsNonlinear systemStatistics
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Publication Info
- Year
- 1986
- Type
- article
- Volume
- 7
- Issue
- 4
- Pages
- 396-405
- Citations
- 74
- Access
- Closed
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Cite This
Knut Fægri,
Jan Almløf
(1986).
Energy‐optimized GTO basis sets for LCAO Calculations. A Gradient Approach.
Journal of Computational Chemistry
, 7
(4)
, 396-405.
https://doi.org/10.1002/jcc.540070403
Identifiers
- DOI
- 10.1002/jcc.540070403