[molpro-user] Density in the cube file

Rene Spada rfkspada at gmail.com
Tue Mar 6 20:54:35 GMT 2012

Good day,

                I 'm a graduate student and I'm using molpro to write cube
files for atoms, and then I've wrote a fortran code to read it, because i
want to recover the radial solution.  But when I plot the cube diagonal it
shows something like a gaussian function with the maximum near the nucleus
position. I was expecting to see something like the Hydrogen radial
solution with zero value in the nucleus position. Is there any
transformation that I should carry out to recover the hydrogen radial
solution or am I missing something? The fortran code is attached, as the
input file for molpro.

PS. I've compiled the file using gfortran and to use it is just
"./executable input" where input is the cube file.

*Rene Felipe Keidel Spada
Físico por Formação
Humano por Natureza
Instituto Tecnológico de Aeronáutica*
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