From NWChem
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Just Got Here
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| 2:06:17 PM PDT - Tue, Apr 10th 2012 |
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I'm trying to get started with DFT optimization using Cosmo in NWChem v6.1. I've used NWChem's DFT in the past, but not with Cosmo.
I'm currently trying to run the charge neutral and -1 states of ethylene carbonate, in a dielectric constant of around 40.
Here's an example of what's going on for EC-:
http://imgur.com/3qNr4
The energy drops in a few discrete jumps, but after the jumps, the oscillations never damp out and converge.
I'm probably doing something stupid, since, like I said, I haven't used Cosmo in NWChem before. I've run a lot of Jaguar cases using their Poisson-Boltzmann solvation, and there the geometry converges after 20 or so geometry steps.
Here is the input file I'm using. Can anyone give me some pointers to making this work better?
Thanks!
Rick
start tmp_ec-
title "EC-"
charge -1
geometry units angstroms print xyz
symmetry group c1
O 0.0000000000 0.0000000000 -2.2090362900
C 0.0000000000 0.0000000000 -0.9640410700
O 0.0001589200 1.1411701400 -0.2829492300
C -0.0012770200 0.7024679000 1.5854052800
C 0.0012770200 -0.7024679000 1.5854052800
O -0.0001589200 -1.1411701400 -0.2829492300
H -0.9178669200 1.2411461900 1.8072578800
H 0.9127606700 1.2448048800 1.8088623600
H -0.9127606700 -1.2448048800 1.8088623600
H 0.9178669200 -1.2411461900 1.8072578800
end
basis
* library 6-31G**
end
cosmo
dielec 40.0
rsolv 0.5
end
dft
xc b3lyp
mult 2
iterations 100
end
task dft optimize
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