log2mps error

[谢信锐]

Hi,

When I use the tool of xtp_tools -o log2mps.xml -e log2mps, an error occurs as follows:

Initializing tool

... log2mps
... ... system.log => CH4_h.mps
Evaluating tool
... log2mps
... ... Using package <gaussian>an error occurred:
factory key gaussian not found.
[1]+  Done                    g09 system.com

The log2mps.xml is as follows:

<options>
    <log2mps help="Generates an mps-file (with polar-site definitions) from a QM log-file" label="tool:log2mps">
        <package help="QM package">gaussian</package>
        <logfile help="Log-file generated by QM package, with population/esp-fit data">system.log</logfile>
        <mpsfile help="Mps-output file, name generated from log-file if empty">CH4_h.mps</mpsfile>
    </log2mps>
</options>

It seems to be OK for me, but is wrong. Does log2mps support the gaussian?

Kind regard!

[Jens Wehner]

Yes, this is an error. At the moment votca-xtp only supports orca, but the tutorial has not been updated.