Excited state dynamics under QM/MM

[sunqi777]

Hi everyone,

If I want to conduct the dynamics under QM/MM, I need MOLCAS.qmmm.key and MOLCAS.qmmm.table and Tinker path in MOLCAS.resources file. What else should I use? If it's under the vacuum phase, it needs input, geom, veloc, run,sh, and QM directory containing MOLCAS.1.RasOrb.init, MOLCAS.3.RasOrb.init, MOLCAS.template, runQM.sh. Is there any change in input file and what about the geom and veloc file? Thank you!

Best,

Qi