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