Active Conformer Searches with the Dynamic Method

ACTIVE CONFORMER SEARCHES WITH THE DYNAMIC METHOD 

Representation of the whole range of parameter variation. Here, the number of conformers is diminished by selecting a single conformer representing each window, thereby avoiding the loss of representation for the whole range of parameter variation. 

The prevailing values of the parameter. Here, one takes all conformers belonging to the most populated window. Apparently, these conformers will provide the prevailing range of parameter values for the studied molecule. 

Certain populations of energy level. Another option for conformer selection provides certain percent of energy level population (P, %), calculated by Boltzmann s distribution formulas according to the respective heats of formation AH) (atr=298 K)  

For example, if one denotes by lumo- lumo. lumo. - lumo the liLUMo values for the conformers with the respective energy level population 

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