Re: [Jmol-users] Orbital rendering from Gaussian/NWChem

[Kieron T. <kie...@un...>]

On 1/14/11 4:59 PM, Kieron Taylor wrote:
> On 1/11/11 8:10 PM, Robert Hanson wrote:
>   >  send us some outputs that have both the atomic orbital bases and the the
>   >  molecular orbital coefficients, and we can probably make Jmol read those
>   >  as it does for Gaussian and GAMESS.
>   >
>
> Time is tight for me right now, and it appears NWChem redirects MO
> vectors into a separate binary file. I'm not sure if it's possible to
> make NWChem write enough ASCII information into the main output file to
> achieve this. I'll ask around to see if someone knows better.
>
> Kieron
>

I spoke too soon. There is low precision information in the output by 
default. It should be enough for rendering one might do in a web applet.

I am sending Bob a sample file with explanatory notes. If you can knock 
up a crude reader in the next week or so, I'd be a happy happy man.

Thanks,

Kieron