CHECKDEN: a computer program to generate 1D, 2D and 3D grids of functions dependent on the molecular ab initio electron density.
A program to compute many functions dependent on the electron density rho(r) from the results of ab initio molecular calculations is presented. The program allows the generation of different one-, two-, and three-dimensional grids for further graphical representation or numerical analysis. Other options like extracting separate atom contributions to the function computed or locating maximum and minimum values are also implemented. A number of illustrative applications regarding different rho(r)-dependent functions are presented and the performance and portability of the program is discussed.
Pacios
Luis F
LF
Departamento de Qui;mica y Bioqui;mica, E.T.S. Ingenieros de Montes, Universidad Politécnica de Madrid, E-28040, Madrid, Spain. lpacios@montes.upm.es