GEOMETRY OPTIMIZATION BY DIRECT INVERSION IN THE ITERATIVE SUBSPACE

[1] BERNARDI F, 1981, J MOL STRUCT, V86, P123

[2] CSASZAR P, UNPUB

[3] RAPID GEOMETRY OPTIMIZATION FOR SEMI-EMPIRICAL MOLECULAR ORBITAL METHODS [J]. CHEMICAL PHYSICS LETTERS, 1971, 10 (03) : 303 - +

[4] COMPUTATIONAL EXPERIENCE WITH QUADRATICALLY CONVERGENT MINIMISATION METHODS [J]. COMPUTER JOURNAL, 1970, 13 (02) : 185 - &

[5] Pople J. A., 1979, International Journal of Quantum Chemistry, P225

[6] CONVERGENCE ACCELERATION OF ITERATIVE SEQUENCES - THE CASE OF SCF ITERATION [J]. CHEMICAL PHYSICS LETTERS, 1980, 73 (02) : 393 - 398

[7] IMPROVED SCF CONVERGENCE ACCELERATION [J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1982, 3 (04) : 556 - 560

[8] AB INITIO CALCULATION OF FORCE CONSTANTS AND EQUILIBRIUM GEOMETRIES IN POLYATOMIC MOLECULES .I. THEORY [J]. MOLECULAR PHYSICS, 1969, 17 (02) : 197 - &

[9] Pulay P., 1977, APPLICATIONS ELECTRO, P153

[10] RINALDI D, 1976, COMPUT CHEM, V1, P109

[1] BERNARDI F, 1981, J MOL STRUCT, V86, P123

[2] CSASZAR P, UNPUB

[3] RAPID GEOMETRY OPTIMIZATION FOR SEMI-EMPIRICAL MOLECULAR ORBITAL METHODS [J]. CHEMICAL PHYSICS LETTERS, 1971, 10 (03) : 303 - +

[4] COMPUTATIONAL EXPERIENCE WITH QUADRATICALLY CONVERGENT MINIMISATION METHODS [J]. COMPUTER JOURNAL, 1970, 13 (02) : 185 - &

[5] Pople J. A., 1979, International Journal of Quantum Chemistry, P225

[6] CONVERGENCE ACCELERATION OF ITERATIVE SEQUENCES - THE CASE OF SCF ITERATION [J]. CHEMICAL PHYSICS LETTERS, 1980, 73 (02) : 393 - 398

[7] IMPROVED SCF CONVERGENCE ACCELERATION [J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1982, 3 (04) : 556 - 560

[8] AB INITIO CALCULATION OF FORCE CONSTANTS AND EQUILIBRIUM GEOMETRIES IN POLYATOMIC MOLECULES .I. THEORY [J]. MOLECULAR PHYSICS, 1969, 17 (02) : 197 - &

[9] Pulay P., 1977, APPLICATIONS ELECTRO, P153

[10] RINALDI D, 1976, COMPUT CHEM, V1, P109