DEVICE FOR GENERATING MOLECULAR ORBITAL INITIAL VALUE

摘要

PROBLEM TO BE SOLVED: To provide a molecular orbital initial value generating system where an atom characteristic is reflected on a large molecule and additional trouble is removed. SOLUTION: A standard molecule data base 7 stores the corresponding information of an atom and a standard molecule and coordinate position information of the constituting atom of the standard molecule. An input means 101 inputs the constituting the constituting atom type information 20 of a target molecule and atomic orbital base information 30 which is to be used. A standard molecule selection means 102 selects the standard molecule from the standard molecule data base in accordance with constituting atom type information. An incorporated molecular orbital calculation means 103 calculates charge distribution or a density matrix by using atomic orbital base information on all selected standard molecules. A density matrix synthesis means 104 extracts the one relating to the atom constituting the target molecule from the calculated results and embedding it as the partial element of the density matrix of the target molecule. Thus, an approximate density matrix is generated. A conversion means 105 generates a molecular orbital initial value form the approximate density matrix.