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

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

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