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Acceleration of self‐consistent‐field convergence by combining conventional diagonalization and a diagonalization‐free procedure

A new scheme that combines conventional matrix diagonalization with the recently proposed diagonalization‐free algorithm has been developed to obtain the density matrix for the next self‐consistent‐field iteration from the Fock matrix of the current iteration. In this manner, the advantages of the two methods are combined. The more rapid convergence of the diagonalization‐free algorithm for density matrices rather close to self consistence and the more robust convergence of the conventional matrix diagonalization further away from self‐consistence. The scheme has been implemented in the one‐ and two‐component self‐consistent‐field procedures in the program system TURBOMOLE. The number of iterations is typically reduced by about 10%, but savings are usually much larger for slowly converging cases. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011