I wanted to go through the ‘Molecular Junction’ examples in Q-Chem (5.3.2, Windows)
After having trouble with the Landauer approach (trans_enable = 1) also not printing any output files (Nov 2020), which was fixed in the meantime, I run into the same problem with the first step in a NEGF calculation where trans_enable = -1 is the required keyword. I’m missing the FAmat2l.dat, FAmat2r.dat, Smat2l.dat, and Smat2r.dat files.
Can someone validate/refute that for me?
Thank you and kind regards,
P.S. I would be really interested in a Q-Chem Seminar on transport in molecular junctions!