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Multipole derived charges (MDC) (Read 1959 times)
Gerrit-Jan Linker
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Multipole derived charges (MDC)
09.06.09 at 12:42:19
 
Multipole derived charges (MDC)
 
The multipole derived charges (MDC) analysis uses the atomic multipoles (obtained from the fitted density) up to some level X, and reconstructs these multipoles exactly (up to level X) by distributing charges over all atoms. This is achieved by using Lagrange multipliers and a weight function to keep the multipoles local.
 
Source:
ADF User Manual
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Gerrit-Jan Linker
Linker IT Software
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