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!
Yes, we can provide, and will update the official, example files.
(These FAmat2l.dat are precalculated electrode data files.)
Thank you, I wasn’t sure if the trouble is with my (windows) version or the example. As I said, in the Laundauer calculation (trans_enable = 1 ) everything works but for =-1 no additional files are created.
Just got the license file for 5.4.1 and ran it again. It works now!
So all is good.
We just updated a bug fix that surfaced up the recent versions. Should address the not-printing issues and worse, some crashes.
Let me know if you are still require some help with setting up the calculations.