Back to Search Start Over

LISTb: a Better Direct Approach to LIST

Authors :
Yan Alexander Wang
Ya Kun Chen
Source :
Journal of Chemical Theory and Computation. 7:3045-3048
Publication Year :
2011
Publisher :
American Chemical Society (ACS), 2011.

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.

Details

ISSN :
15499626 and 15499618
Volume :
7
Database :
OpenAIRE
Journal :
Journal of Chemical Theory and Computation
Accession number :
edsair.doi.dedup.....ecaaa2921d48f15af548b58acd1f12bd
Full Text :
https://doi.org/10.1021/ct2004512