Geometry optimization by direct inversion in the iterative subspace

A new approach to variable metric algorithms

R. Fletcher · The Computer Journal · 1970 · 4.1K citations · Full text

Computing, Computer Science, Algorithms +10

Optimization of equilibrium geometries and transition structures

H. Bernhard Schlegel · Journal of Computational Chemistry · 1982 · 3.9K citations

Natural Sciences, Chemistry, Computational Chemistry +14

Convergence acceleration of iterative sequences. the case of scf iteration

Péter Pulay · Chemical Physics Letters · 1980 · 2.6K citations

Computing, Computer Science, Algorithms +10

<i>Ab initio</i>calculation of force constants and equilibrium geometries in polyatomic molecules

Péter Pulay · Molecular Physics · 1969 · 2.4K citations

Natural Sciences, Chemistry, Physics +14

Improved <scp>SCF</scp> convergence acceleration

P. Pulay · Journal of Computational Chemistry · 1982 · 1.3K citations

Computing, Computer Science, Algorithms +9