Topography of molecular scalar fields. I. Algorithm and Poincaré-Hopf relation
Journal of Chemical Physics, ISSN: 0021-9606, Vol: 119, Issue: 10, Page: 5037-5043
2003
- 118Citations
- 26Captures
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Article Description
A new general algorithm that would automatically search for CP's of any molecular scalar field is presented. The algorithm is based on finding minima and maxima on an arbitrary molecular surface and extending rays through the surface minima and maxima, thereby reaching a directional minimum. Thus, the procedure aims at automation of the CP search and thereby making the search more complex and efficient.
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