| 9:35:37 AM PDT - Thu, May 23rd 2013 |
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Geometry not updated
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Hi I'm having a similar problem to the one outlined by Niel here. When I run Cosmo geometry
optimization jobs my geometry is not updated and my output also lacks the "@ lines" Niel mentions.
My input is as follows:
geometry full-system
C -1.0966 -2.5162 0.0025
C 1.1272 -1.2719 0.0017
C 0.4433 -2.4950 0.0026
C 1.1606 -3.6989 0.0037
C 0.3390 0.0511 0.0005
C -1.0623 0.0318 0.0004
C -1.8139 -1.3123 0.0014
C -1.7805 -3.7394 0.0034
C -0.9922 -5.0623 0.0046
C 0.4090 -5.0431 0.0047
C 2.5619 -3.6796 0.0038
C 3.2458 -2.4565 0.0029
C 2.5285 -1.2526 0.0018
H 3.0507 -0.3187 0.0011
H 4.3157 -2.4418 0.0030
H 3.1096 -4.5988 0.0046
H 0.9567 -5.9623 0.0055
H -1.5145 -5.9962 0.0053
H -2.8504 -3.7541 0.0033
H -2.8838 -1.3270 0.0013
H -1.6100 0.9510 -0.0004
H 0.8612 0.9850 -0.0002
Fe 0.4458 -2.5034 2.4377
Cl 2.5958 -2.5034 2.4377
Cl -0.6292 -0.6414 2.4377
Cl -0.6292 -4.3653 2.4377
end
geometry fe-only
Fe 0.4458 -2.5034 2.4377
end
geometry c-only
C -1.0966 -2.5162 0.0025
C 1.1272 -1.2719 0.0017
C 0.4433 -2.4950 0.0026
C 1.1606 -3.6989 0.0037
C 0.3390 0.0511 0.0005
C -1.0623 0.0318 0.0004
C -1.8139 -1.3123 0.0014
C -1.7805 -3.7394 0.0034
C -0.9922 -5.0623 0.0046
C 0.4090 -5.0431 0.0047
C 2.5619 -3.6796 0.0038
C 3.2458 -2.4565 0.0029
C 2.5285 -1.2526 0.0018
H 3.0507 -0.3187 0.0011
H 4.3157 -2.4418 0.0030
H 3.1096 -4.5988 0.0046
H 0.9567 -5.9623 0.0055
H -1.5145 -5.9962 0.0053
H -2.8504 -3.7541 0.0033
H -2.8838 -1.3270 0.0013
H -1.6100 0.9510 -0.0004
H 0.8612 0.9850 -0.0002
end
geometry cl-only
Cl 2.5958 -2.5034 2.4377
Cl -0.6292 -0.6414 2.4377
Cl -0.6292 -4.3653 2.4377
end
- Basis set #
basis
Cl library 6-31g
C library 6-31g
H library 3-21g
Fe library 6-31g
end
basis "cd basis"
- library "Ahlrichs Coulomb Fitting"
end
- DFT on the fragments for initial guess for full system #
driver
maxiter 800
end
charge 3
set geometry fe-only
cosmo
dielec 78.0
rsolv 0.5
lineq 0
end
dft
direct
mult 6
XC b3lyp
vectors atomic output fe.mo
iterations 100
end
task dft
charge 0
set geometry c-only
cosmo
dielec 78.0
rsolv 0.5
lineq 0
end
dft
direct
mult -2
XC b3lyp
vectors atomic output c.mo
iterations 100
end
task dft
charge -3
set geometry cl-only
cosmo
dielec 78.0
rsolv 0.5
lineq 0
end
dft
direct
mult 1
XC b3lyp
vectors atomic output cl.mo
iterations 100
end
task dft
- DFT on the full system #
unset dft:*
driver
xyz temp
end
cosmo
dielec 78.0
rsolv 0.5
lineq 0
end
charge 0
set geometry full-system
dft
direct
mult 5
XC b3lyp
vectors fragment fe.mo c.mo cl.mo output fecl3.mo
convergence nolevelshifting
cdft 23 26 1 13 charge 0.0
iterations 800
end
task dft optimize
In this particular input I use the default values for the solute atom radius parameter, but I have
experimented with "set cosmo:map cosmo.par" as described in the documentation. Is there a highly
recommended fix for this problem?
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