Yes, this is an error. At the moment votca-xtp only supports orca, but the tutorial has not been updated.
Am Donnerstag, 16. April 2020 14:08:45 UTC+2 schrieb 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! > -- Join us on Slack: https://join.slack.com/t/votca/signup --- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/88a85153-eef5-4b3b-8e1b-b2a80e27dbb0%40googlegroups.com.
