Re: [cclib-users] How to use cclib

[Noel O'B. <bao...@gm...>]

cclib is a Python library, so you need to write a Python script, for example:

from cclib import ccopen
p = ccopen("myoutputfile.log")
p.parse()
print p.atomcoords[0]

This program prints the atom coordinates of the first atom in the molecule.

Noel

On 11/10/2007, Alexis Otero Calvi <ao...@is...> wrote:
> Dear cclib user
> I am a new user of the code and I need help.
> How I can obtain the requested information to cclib?
> For example. How I can print the atom coordinates or the result of MPA.
>
> Thank you
> Alexis
>
>
>
>
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