Trans_Enable -1 does not create any files

Hi All,

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!

Hi Nils,
Yes, we can provide, and will update the official, example files.
(These FAmat2l.dat are precalculated electrode data files.)

Barry Dunietz

Hi Barry,

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.
Thank you!

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.