Molcas Forum

abid

Member

Registered: 2015-11-12

Posts: 41

gridtocube.py

Dear All
can any body tell me that how can I convert .grid file to cube file for reading in gaussian09. Please tell me any website or software and from where I can get
Thanks

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: gridtocube.py

You can find the utility at the bottom of http://molcas.org/download.html

There is no guarantee it will work. It worked for me when I wrote it, for what I needed it... With recent GRID_IT versions you way need to add the NoLuscus keyword.

abid

Member

Registered: 2015-11-12

Posts: 41

Re: gridtocube.py

Dear administrator
I enter the commands and get this message

Grids in input file:
  1: 1   13      0.1365 (0.00) s
  2: 1   12      0.1276 (0.00) s
  3: 1   11      0.0729 (0.00) s
  4: 1   10      0.0729 (0.00) s
  5: 1    9      0.0717 (0.00) s
  6: 1    8      0.0231 (0.00) s
  7: 1    6     -0.4975 (2.00) i
  8: 1    7     -0.4975 (2.00) i
  9: 1    5     -0.5821 (2.00) i
10: 1    4     -0.8129 (2.00) i
11: 1    3     -1.2382 (2.00) i
12: 1    2    -11.2916 (2.00) i
13: 1    1    -15.5993 (2.00) i
14: Density (partial)
Which one to convert? 1
Traceback (most recent call last):
  File "./grid2cube.py", line 258, in <module>
    line = file_grid.readReals(prec='d')
  File "./grid2cube.py", line 139, in readReals
    numbers =struct.unpack(self.ENDIAN+str(num)+prec,data_str)
struct.error: unpack requires a string argument of length 72

Can you please explain why is it?

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: gridtocube.py

Could be a bug in the script or an unsupported format in the grid file.