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Quantum transport properties calculation via Landauer Approx

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Author Post
Member
Registered: Jun 2016
Posts: 3
Job/problem:
I was trying to calculate the quantum transport properties of C6 between two
gold electrodes as indicated on page 601 QCHEM_MANUAL_V4.4, BUT i kept getting
the error message:

Could not find $trans-method section in ParseQInput

My input:
$molecule
0 1
Au -0.2 0 0
Au 2.5 0 0
C 4.8 0 0
C 6.5 0 0
C 8.2 0 0
C 9.9 0 0
C 11.6 0 0
C 13.6 0 0
Au 15.6 0 0
Au 18.3 0 0
$end

$rem
jobtype = sp
method = b3lyp
basis = lanl2dz
ECP = lanl2dz
geom_opt_maxcyc = 200
INCDFT = false
mem_static = 8000
mem_total = 32000
max_scf_cycles = 400
molden_format = true
scf_convergence = 10
scf_algorithm = diis
trans_enable = 1
$end

$trans-method
1
0
-6.5 -8.5 -4.5 300
0 0 0.01 0.01 0.07
0 1 1
4.0 4 100 1.0
1 2 100
298.15
$end

$trans-model
142 totorb
22 lob
22 rob
22 lg
22 rg
22 ql
22 qr
$end

I previously created trans-model.para and trans-method.para files as indicated in the manual but that did not work either. Can anyone help or suggest
how to calculate this example, thanks.
Administrator
Registered: Sep 2007
Posts: 175
Hello,
I contacted Prof. Barry Dunietz, who developed this code. He says that the problem arises due to the recent changes in the input, which have not been documented in the manual yet: "That question pertains to using input files of the older format. In 4.4 we change the input in the $transport sections to be consistent with the generic qchem style."

The manual is being updated now. Prof. Dunietz emailed me a pdf, which I can forward to you, upon request. Email me at krylov at usc dot edu and I will forward this document to you.
Administrator
Registered: Sep 2007
Posts: 175
Here is a prerelease version of the manual in which transport section is updated:
http://hogwarts.usc.edu/~krylov/manual.pdf

Anna.
Member
Registered: Jun 2016
Posts: 3
Thank you so much.

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