NWCHEM esp plt file format

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6:48:00 AM PST - Wed, Nov 28th 2012

This is the part of NWCHEM esp plt file:

     3      3

    39     35     38

-0.12893E+02 0.61073E+01-0.12288E+02 0.47120E+01-0.17464E+02 0.10362E+01

 0.410784248392E-01  0.418510519148E-01

 0.426156923671E-01  0.433680036952E-01

 0.441026428691E-01  0.448130600107E-01

 0.454913613670E-01  0.461283009513E-01

what do the numbers in the first, second , third and the fourth line mean?

Forum Vet

10:32:35 AM PST - Wed, Nov 28th 2012
First line, ignore. Second line, number of grid points in the z, y, and x direction. Third line, zmin, zmax, ymin, ymax, xmin, xmax in angstrom. I.e., corners of the cube. Fourth line, first 38 grid points in x-direction. Fourth line an beyond are read as: do z=1,ngrid_z do y=1, ngrid_y i(read(x,y,z),x=1,ngrid_x) enddo enddo Bert Quote:Lmyiop Nov 28th 1:48 pm This is the part of NWCHEM esp plt file: 3 3 39 35 38 -0.12893E+02 0.61073E+01-0.12288E+02 0.47120E+01-0.17464E+02 0.10362E+01 0.410784248392E-01 0.418510519148E-01 0.426156923671E-01 0.433680036952E-01 0.441026428691E-01 0.448130600107E-01 0.454913613670E-01 0.461283009513E-01 what do the numbers in the first, second , third and the fourth line mean?

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