Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approach.
Ghysels A, Van Neck D, Brooks BR, Van Speybroeck V, Waroquier M.
Ghysels A, et al.
J Chem Phys. 2009 Feb 28;130(8):084107. doi: 10.1063/1.3071261.
J Chem Phys. 2009.
PMID: 19256597
Free PMC article.
In a previous paper [Ghysels et al., J. Chem. Phys. 126, 224102 (2007)] the mobile block Hessian (MBH) approach was presented. ...This extension to all possible block partitions of the molecule provides a structural flexibility varying from very rigid to extr …
In a previous paper [Ghysels et al., J. Chem. Phys. 126, 224102 (2007)] the mobile block Hessian (MBH) approach was presented. …