From owner-chemistry@ccl.net Sun Jul 17 10:59:01 2016
From: "Aimee Lynn Tomlinson aimee.tomlinson=-=ung.edu" <owner-chemistry#server.ccl.net>
To: CCL
Subject: CCL:G: Manipulating the resolution in UV-Vis plot from Gaussian TDDFT output
Message-Id: <-52304-160717103234-17836-SgOtoplVBBcb3k/rwMjEJg#server.ccl.net>
X-Original-From: "Aimee Lynn Tomlinson" <aimee.tomlinson+/-ung.edu>
Date: Sun, 17 Jul 2016 10:32:33 -0400


Sent to CCL by: "Aimee Lynn Tomlinson" [aimee.tomlinson[-]ung.edu]
Is there a way to set the resolution for TDDFT using Gaussian to 5 nm 
versus 10 nm? I cannot find a keyword of any kind but was hoping there 
would be some way to do so.


From owner-chemistry@ccl.net Sun Jul 17 14:29:01 2016
From: "Geoffrey Hutchison geoffh[A]pitt.edu" <owner-chemistry^_^server.ccl.net>
To: CCL
Subject: CCL:G: Manipulating the resolution in UV-Vis plot from Gaussian TDDFT output
Message-Id: <-52305-160717142809-2179-3e7b5ZZ+GUO2rkFqeRYjGA^_^server.ccl.net>
X-Original-From: Geoffrey Hutchison <geoffh_._pitt.edu>
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Date: Sun, 17 Jul 2016 14:28:00 -0400
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Sent to CCL by: Geoffrey Hutchison [geoffh[A]pitt.edu]
> Is there a way to set the resolution for TDDFT using Gaussian to 5 nm 
> versus 10 nm?

The text output files give TDDFT excitations to 2 decimal places, e.g. (benzene)

 Excited State   1:      Singlet-B2U    5.5439 eV  223.64 nm  f=0.0000  <S**2>=0.000

I strongly suggest looking at the text file yourself, but packages like cclib (http://cclib.github.io), GaussSum, QMForge, and many others give more information than GaussView.

Hope that helps,
-Geoff

---
Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: geoffh]-[pitt.edu
web: http://hutchison.chem.pitt.edu/


From owner-chemistry@ccl.net Sun Jul 17 19:58:01 2016
From: "Charles Dotse ckd104],[msstate.edu" <owner-chemistry|*|server.ccl.net>
To: CCL
Subject: CCL: Quantum transport properties calculation via Landauer Approx
Message-Id: <-52306-160717180712-6358-mN1jBFwbHcoqr9tDQ0xO2w|*|server.ccl.net>
X-Original-From: "Charles   Dotse" <ckd104(a)msstate.edu>
Date: Sun, 17 Jul 2016 18:07:11 -0400


Sent to CCL by: "Charles   Dotse" [ckd104() msstate.edu]
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 in indicated in the manual but that did not work either. Can anyone help or suggest how to calculate this example, thanks.