GENERATING AND PLOTTING SYSTEM FOR ELECTRON DENSITY FACE/ MOLECULAR ORBITAL FACE

摘要

PURPOSE: To provide the electron density face/molecular orbital face generating and plotting system which is much more efficient than conventional without degrading the plotting precision by setting a plotting area so that a plotting object is effectively included. ;CONSTITUTION: Data required for calculation or the electron density/molecular orbital like polar coordinate values of respective atoms constituting a molecule is read in from a data input part (1). Next, prescribed values or the plotting area are set. The plotting area considered to include an equivalent race or the ejection density/molecule orbital of the plotting object based on read-in data is set again in a molecular structure based on user's experience for the purpose or setting the plotting area again (2). Several representative points on the plotting area set again are selected by an electron density value/molecular orbital value calculation part (3), and electron density values/ molecular orbital values on these points are calculated to evaluate the plotting area. If there is a problem, the plotting area is set again. If there is no problems, the plotting area is divided into lattices, and electron density values/molecular orbital values on all lattice points are calculated and are converted to geometrical information and are plotted.;COPYRIGHT: (C)1995,JPO