Partial multidimensional grid generation method for efficient calculation of nuclear wavefunctions

A partial multidimensional grid generation method for the efficient calcula tion of nuclear wavefunctions is presented. This method substantially decre ases the number of potential energy calculations by avoiding this calculati on for grid points with high potential energy. The application of this meth od to the calculation of three-dimensional hydrogen nuclear wavefunctions f or hydride transfer in the enzyme liver alcohol dehydrogenase is presented. The results indicate that the partial multidimensional grid generation met hod is nearly as accurate as and significantly faster than the standard ful l grid method. (C) 2001 Elsevier Science B.V. All rights reserved.