articleTop 10% cited
Geometry optimization by direct inversion in the iterative subspace
Journal of Molecular Structure · 1984 · Vol. 114 · pp. 31–34
Pál Császár✉(Eötvös Loránd University)Péter Pulay(Eötvös Loránd University)
Matrix Theory and AlgorithmsAdvanced Optimization Algorithms ResearchIterative Methods for Nonlinear EquationsInversion (geology)Subspace topologyChemistryMetric (unit)Iterative methodAlgorithmGeometryMathematical optimizationArtificial intelligenceComputer science
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545
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4.87
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References
Improved <scp>SCF</scp> convergence acceleration
Journal of Computational Chemistry · 1982 · 1,292 citations
Convergence acceleration of iterative sequences. the case of scf iteration
Chemical Physics Letters · 1980 · 2,552 citations
<i>Ab initio</i>calculation of force constants and equilibrium geometries in polyatomic molecules
Molecular Physics · 1969 · 2,366 citations
Optimization of equilibrium geometries and transition structures
Journal of Computational Chemistry · 1982 · 3,857 citations
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