Trans_Enable -1 does not create any files

Questions
#1

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,
Nils

P.S. I would be really interested in a Q-Chem Seminar on transport in molecular junctions!

#2

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

Barry Dunietz

#3

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.

Greetings,
Nils

#4

Just got the license file for 5.4.1 and ran it again. It works now!

So all is good.
Thank you!

#5

Nils,
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.

Barry.