Fuster Franck

grid09 input

• filein (a40) : wfn file name
• origin(3) (free format) : coordinates of the origin of the box defining the grid
• edge(3) (free format) : length of the edges of the box in Bohr
• intervalx, intervaly, intervalz (free format) : number of intervals on each edge. Choose the number of intervals in order to have steps of about 0.1 a.u and to avoid grid points in a symmetry plane.

In output the program generates title_elf.sbf, title_rho.sbf and itle_lap.sbf files in which title is the first non-blank characters of the title in gaussian input.

Input example: water molecule

The h2o.wfn file begins by the following lines:

H2O
GAUSSIAN 5 MOL ORBITALS 30 PRIMITIVES 3 NUCLEI
O 1 (CENTRE 1) 0.00000000 0.00000000 0.22212920 CHARGE = 8.0
H 2 (CENTRE 2) 0.00000000 1.43441917 -0.88851679 CHARGE = 1.0
H 3 (CENTRE 3) 0.00000000 -1.43441917 -0.88851679 CHARGE = 1.0

The x=0 and y=0 planes can be used as symmetry planes

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.

grid09 input with 2 symmetry planes

h2o.wfn
0.05 0.05 -6.0
5.0 6.0 12.0
50 60 120

The program will write a 51 x 61 x 121 grid on the H2O_elf.sbf file to be updated by top_sym.

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