SCF calculationslarge moleculesiterative proceduresHartree-Fockdensity functional theoryA new type of initial guess to iterative procedures of Hartree–Fock and density functional theory is suggested based on the adjustable density matrix assembler (ADMA) method [P.G. Mezey, J. Math. Chem. 18 (1995...
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The method is very efficient to obtain stable SCF solutions.doi:10.1016/0009-2614(80)85259-6Nobuhiro KosugiHaruo KurodaElsevier B.V.Chemical Physics LettersKosugi, N.; Kuroda, H. Efficient methods for solving the open- shell SCF problem and for obtaining an initial guess - The one- ...