Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 2, Issue 10, Pages 2173-2176Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/b000618l
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The possibility of converging difficult self constent field (SCF) cases with the conjugate gradient density matrix search (CGDMS) method is investigated. Density functional theory calculations using various functionals and basis sets were performed on CrC, Cr-2, UO2(OH)(4) and UF4 which we deem representative of molecules which have SCF convergence problems. From calculations on these molecules we found that CGDMS has better SCF convergence properties than diagonalization alone, while it is comparable with diagonalization in combination with an adequately chosen level shift.
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