AN IMPROVED SCF ITERATION SCHEME

[1] AKAI H, 1984, J PHYS C, V18, P2455

[2] MNDO ANALYSIS OF THE OXIDIZED DIAMOND(100) SURFACE [J]. SURFACE SCIENCE, 1987, 183 (03) : 469 - 483

[3] BROYDEN CG, 1965, MATH COMPUT, V19, P577, DOI DOI 10.1090/S0025-5718-1965-0198670-6

[4] AN INTERPOLATION METHOD FOR FORCING SCF CONVERGENCE [J]. JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (01) : 268 - 274

[5] UNCONDITIONAL CONVERGENCE IN SCF THEORY - GENERAL LEVEL SHIFT TECHNIQUE [J]. CHEMICAL PHYSICS LETTERS, 1977, 47 (03) : 581 - 583

[6] SELF-CONSISTENCY ITERATIONS IN ELECTRONIC-STRUCTURE CALCULATIONS [J]. PHYSICAL REVIEW B, 1983, 28 (10): : 5462 - 5472

[7] GROUND-STATES OF MOLECULES .38. MNDO METHOD - APPROXIMATIONS AND PARAMETERS [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (15) : 4899 - 4907

[8] THE DEVELOPMENT AND USE OF QUANTUM-MECHANICAL MOLECULAR-MODELS .76. AM1 - A NEW GENERAL-PURPOSE QUANTUM-MECHANICAL MOLECULAR-MODEL [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (13) : 3902 - 3909

[9] SIMPLIFIED EXTRAPOLATION PROCEDURE FOR SCF CALCULATIONS [J]. COMPUTERS & CHEMISTRY, 1978, 2 (01): : 31 - 33

[10] KELLER BK, 1969, BIFURCATION THEORY N

[1] AKAI H, 1984, J PHYS C, V18, P2455

[2] MNDO ANALYSIS OF THE OXIDIZED DIAMOND(100) SURFACE [J]. SURFACE SCIENCE, 1987, 183 (03) : 469 - 483

[3] BROYDEN CG, 1965, MATH COMPUT, V19, P577, DOI DOI 10.1090/S0025-5718-1965-0198670-6

[4] AN INTERPOLATION METHOD FOR FORCING SCF CONVERGENCE [J]. JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (01) : 268 - 274

[5] UNCONDITIONAL CONVERGENCE IN SCF THEORY - GENERAL LEVEL SHIFT TECHNIQUE [J]. CHEMICAL PHYSICS LETTERS, 1977, 47 (03) : 581 - 583

[6] SELF-CONSISTENCY ITERATIONS IN ELECTRONIC-STRUCTURE CALCULATIONS [J]. PHYSICAL REVIEW B, 1983, 28 (10): : 5462 - 5472

[7] GROUND-STATES OF MOLECULES .38. MNDO METHOD - APPROXIMATIONS AND PARAMETERS [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (15) : 4899 - 4907

[8] THE DEVELOPMENT AND USE OF QUANTUM-MECHANICAL MOLECULAR-MODELS .76. AM1 - A NEW GENERAL-PURPOSE QUANTUM-MECHANICAL MOLECULAR-MODEL [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (13) : 3902 - 3909

[9] SIMPLIFIED EXTRAPOLATION PROCEDURE FOR SCF CALCULATIONS [J]. COMPUTERS & CHEMISTRY, 1978, 2 (01): : 31 - 33

[10] KELLER BK, 1969, BIFURCATION THEORY N