running with system with multiplicity!=1

aspuru-guzik-group / xtb-gaussian

A wrapper to run xtb inside Gaussian.

MIT License

17 stars 8 forks source link

running with system with multiplicity!=1 #2

Closed MiloCheng17 closed 2 years ago

MiloCheng17 commented 2 years ago

Can xib-gaussian work with system with a spin multiplicity not equal to 1? I have tried on a system and saw "Failed to open output file from external program." in the gaussian output file.