Rapid topography mapping of scalar fields: Large molecular clusters
Entity
UAM. Departamento de Química Física AplicadaPublisher
American Institute of PhysicsDate
2012-08-21Citation
10.1063/1.4746243
Journal of Chemical Physics 137.7 (2012): 074116
ISSN
0021-9606 (print); 1089-7690 (online)DOI
10.1063/1.4746243Funded by
Authors thank the Center for Development of Advanced Computing (C-DAC), Pune for financial and computational support. S.R.G. is grateful to the Department of Science and Technology (DST) for the award of J. C. Bose National Fellowship. R. López acknowledges partial funding from the CAM (S2009_PPQ-1545, LIQUORGAS) and MICINN (CTQ2010-19232). Authors are also thankful to Dr. Graeme M. Day, University of Cambridge, for providing the coordinates of unit cell of valine crystal and to Dr. V. Subramanian, CLRI, Chennai for providing some test runsProject
Comunidad de Madrid. S2009/PPQ-1545/LIQUORGPASEditor's Version
http://dx.doi.org/10.1063/1.4746243Subjects
QuímicaNote
The following article appeared in Journal of Chemical Physics 137.7 (2012): 074116 and may be found at http://scitation.aip.org/content/aip/journal/jcp/137/7/10.1063/1.4746243Rights
© 2012 American Institute of PhysicsAbstract
An efficient and rapid algorithm for topography mapping of scalar fields, molecular electron density (MED) and molecular electrostatic potential (MESP) is presented. The highlight of the work is the use of fast function evaluation by Deformed-atoms-in-molecules (DAM) method. The DAM method provides very rapid as well as sufficiently accurate function and gradient evaluation. For mapping the topography of large systems, the molecular tailoring approach (MTA) is invoked. This new code is tested out for mapping the MED and MESP critical points (CP's) of small systems. It is further applied to large molecular clusters viz. (H 2O) 25, (C 6H 6) 8 and also to a unit cell of valine crystal at MP26-31G(d) level of theory. The completeness of the topography is checked by extensive search as well as applying the Poincaré-Hopf relation. The results obtained show that the DAM method in combination with MTA provides a rapid and efficient route for mapping the topography of large molecular systems
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Google Scholar:Yeole, Sachin D.
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Gadre, Shridhar R.
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López, Rafael
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