[cclib-devel] cclib and PyQuante

[Felix P. <pl...@un...>]

Hi, I'd have another small question regarding cclib:

In the 2007 paper it says that cclib can export electron densities using 
PyQuante. This sounds exciting and I have been looking for a way to do 
that for a long time. Is there any example code you have that does that?

Thank you very much,
Felix

Am 12.11.2014 18:07, schrieb Karol M. Langner:
> Hi Felix,
>
> That looks great, I look forward to seeing your project expand.
>
> If you need any help or want something fixed/added in cclib,
> please let us know here or on github.
>
> Karol
>
> On Nov 12 2014, Felix Plasser wrote:
>> Hi, I just briefly wanted to let you know that I was succesful in
>> interfacing cclib to my wavefunction analysis package TheoDORE:
>> http://theodore-qc.sourceforge.net/
>>
>> Thanks Karol for pointing this out to me.
>>
>> So far I was able to use the ORCA and Gaussian packages. Some more
>> information here:
>> https://sourceforge.net/p/theodore-qc/wiki/Program%20specific%20information/
>>
>> In case you are interested, this is the interface:
>> https://sourceforge.net/p/theodore-qc/code/ci/master/tree/lib/cclib_interface.py
>> Just 122 lines to get everything I wanted. Thanks :)
>>
>> Cheers,
>> Felix
>>
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