TWO-ELECTRON INTEGRAL LINEAR DIFFERENTIAL CALCULATING DEVICE

摘要

PURPOSE:To speedily perform two-electron integral linear differential calculation as one of computational quantities of a nonexperiential molecular orbital method. CONSTITUTION:An input means 1 inputs information regarding a molecule to be calculated and a calculation threshold value. An estimate calculation part 21 estimates a computational value for each combination of two shells of the molecule according to calculation expressions by types derived from a Schwarzian inequality and stores only combinations of two shells whose value exceeds the calculation threshold value in storage areas by types. A linear differential omission calculation part 22 calculates two-electron integral linear differentiation as to the corresponding combination of two shells stored in a storage area in the estimate calculation part 21 by calculation object groups based upon the function center coordinates of the molecule and outputs the result through an output means 3. Calculation is performed as to only a combination of two shells having an estimate value considered to exceed the calculation threshold value judging from the Schwarzian inequality and further the progressive permanence of the two-electron linear differentiation is utilized to finds some calculation from other calculation results.