title: LISTb: a Better Direct Approach to LIST.
abstract: 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.
authors.affiliation: Department of Chemistry, University of British Columbia , 2036 Main Mall, Vancouver, British Columbia, V6T 1Z1, Canada.
authors.forename: Ya Kun
authors.initials: YK
authors.lastname: Chen
authors.affiliation: Department of Chemistry, University of British Columbia , 2036 Main Mall, Vancouver, British Columbia, V6T 1Z1, Canada.
authors.forename: Yan Alexander
authors.initials: YA
authors.lastname: Wang