LISTb: a Better Direct Approach to LIST

作者：Chen Ya Kun; Wang Yan Alexander^*

来源：Journal of Chemical Theory and Computation, 2011, 7(10): 3045-3048.

DOI：10.1021/ct2004512

Following our recent paper on linear-expansion shooting techniques (LIST) [Wang, Y. A.; Yam, C. Y.; Chen, Y. K; Chen, G. H. J. Chem. Phys. 2011, 134, 241103], in which the direct approach (LISTd) and the indirect approach (LISTi) were proposed to accelerate the self-consistent field convergence, we discovered a highly simple solution to cure the linear-dependence problem of LISTd. The resultant method, LISTb, is a better direct approach to LIST and muscles similar performances to existing LIST methods. More promisingly, LISTb even outshines the best LIST method, LISTi, for systems involving transition-metal atoms.

• 出版日期2011-10