[molpro-user] How to get the cube file

[Andy May]

Hui Li,

Information about the CUBE command can be found in the manual:

http://www.molpro.net/info/current/doc/manual/

in section:

33.7 CUBE -- dump density or orbital values

Without seeing the complete input it is hard to say what the problem is.
To be clear, the 'occ' in your input fragment will be used to formulate
the output filename (see the manual for syntax). A basic input file
would be:

geometry={o;h1,o,r;h2,o,r,h1,theta}
r=1 ang
theta=104
rhf
cube,output_filename;orbital,3.1

Best wishes,

Andy

Hui Li wrote:
> Hi, Molpro users,
> 
> I am trying to generate CUBE file of molecular orbitals with
> number.symmetry 6.5, and I tried to use the command in the manual:
> 
> {cube,occ;
> orbital,6.5;}
> 
> But the jobs failed. Does somebody know the correct format to generate
> CUBE files?
> 
> Thanks
> 
> Hui Li
> 
> 
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