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Efficient Calculation of QM/MM Frequencies with the Mobile Block Hessian.
Ghysels A, Woodcock HL 3rd, Larkin JD, Miller BT, Shao Y, Kong J, Neck DV, Speybroeck VV, Waroquier M, Brooks BR. Ghysels A, et al. J Chem Theory Comput. 2011 Feb 8;7(2):496-514. doi: 10.1021/ct100473f. Epub 2011 Jan 6. J Chem Theory Comput. 2011. PMID: 26596169
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. …
Cartesian formulation of the mobile block Hessian approach to vibrational analysis in partially optimized systems.
Ghysels A, Van Neck D, Waroquier M. Ghysels A, et al. J Chem Phys. 2007 Oct 28;127(16):164108. doi: 10.1063/1.2789429. J Chem Phys. 2007. PMID: 17979320
Partial optimization is a useful technique to reduce the computational load in simulations of extended systems. In such nonequilibrium structures, the accurate calculation of localized vibrational modes can be troublesome, since the standard normal mode analysis becomes in …
Partial optimization is a useful technique to reduce the computational load in simulations of extended systems. In such nonequilibriu …
35 results