org.jscience.chemistry.quantum
Interface DensityGuesser


public interface DensityGuesser

An external guess for Density Matrix (DM) should implement this interface.


Method Summary
 Matrix guessDM(SCFMethod scfMethod)
          Guess the DM, using some intelligent techniques ...
 

Method Detail

guessDM

Matrix guessDM(SCFMethod scfMethod)
Guess the DM, using some intelligent techniques ... (like Molecular Tailoring Approach - MTA)

Parameters:
scfMethod - the SCF method for which the guess is to be done
Returns:
the density matrix (DM) of the molecule