next up previous contents
Next: grid09 input with 2 Up: Input example: water molecule Previous: Input example: water molecule   Contents

grid09 input without symmetry

h2o.wfn
-5.0 -6.0 -6.0
10.0 12.0 12.0
100 120 120
The program will write a 101 x 121 x 121 grid on the H2O_elf.sbf file to be directly used by bas09for the ELF analysis H2O_rho.sbf file to be directly used by bas09 for the AIM analysis H2O_lap.sbf file to display the laplacian of the charge density.