Re: [cclib-users] "Missing overlap matrix" from ORCA calculation

[Felipe S. <sch...@gm...>]

Felix,

Thanks, it's solved!

Felipe

On Fri, 27 Oct 2017 at 12:32 Felix Plasser <fel...@un...>
wrote:

> Hi Felipe,
>
> If you want the full cclib/ORCA experience you should add the lines:
>
> %output
>  PrintLevel Normal
>  Print[ P_MOs ] 1
>  Print[ P_Overlap ] 1end
>
> see also:
> https://sourceforge.net/p/theodore-qc/wiki/Program%20specific%20information/#orca-tddft
>
> -Felix
>
> On 10/27/2017 04:25 PM, Felipe Schneider wrote:
>
> Hi everyone,
>
> I'm writing a simple code to build MO diagrams from two fragments and a
> molecule and, for the fragments-to-molecule projections, I'll need the AO
> overlaps. For that I want to use cclib.
>
> Now, the following python code works for me:
>
>     from cclib.method import CSPA
>     from cclib.parser import ORCA
>
>     p = ORCA("H2.out")
>     d = p.parse()
>
>     m = CSPA(d)
>     m.calculate()
>
> But the following doesn't:
>
>     from cclib.method import MBO
>     from cclib.parser import ORCA
>
>     p = ORCA("H2.out")
>     d = p.parse()
>
>     m = MBO(d)
>     m.calculate()
>
> It throws a `Missing overlap matrix` error. Below is the input used for
> the calculation:
>
>     ! B3LYP D3 Opt TightOpt Freq def2-TZVP LargePrint
>     ! Grid5 RIJCOSX def2/J
>
>     *xyz 0 1
>      H         -0.38000        0.00000        0.00000
>      H          0.38000        0.00000        0.00000
>     *
>     %pal
>      nprocs 4
>     end
>
> I'm using `cclib` version 1.5.2 and ORCA 4.0.1.2.
> So, my question is *how can I get the AO overlap matrix from ORCA using
> cclib*?
>
> All the best,
> Felipe
>
>
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> --
> Felix Plasser
> Institute for Theoretical Chemistry
> University of Vienna
> Währingerstr. 17/404
> 1090 Wie...@un...http://homepage.univie.ac.at/felix.plasser/
> Tel.: +43-1-4277-52757
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