Continue an interrupted Raman run


Clicked A Few Times
Hi all,

my version (nwchem-6.1.1_25sep12) seems to not be able to continue interrupted Raman calculations.

my input:
echo
restart

geometry NOCENTER NOAUTOZ NOAUTOSYM
symmetry c1
 N                     2.78948958    -0.48336085     4.69130599
[...]
end

basis
 * library 6-31g**
end

cosmo
 off
end

dft
 convergence energy 1d-8
 iterations 200
 grid xfine
 direct
 xc xwpbe 1.00 cpbe96 1.0 hfexch 1.00
 cam 0.3 cam_alpha 0.00 cam_beta 1.00
end

hessian 
 thresh 1d-8
end

freq
 reuse
end

raman
 resonance
 width 15.0
 LAST 46
end

property
 response  1 9.950502E-2
 damping 0.007
end

task dft raman


is it me or it is not supported yet?

thanks.

Forum Regular
Hi,

Unfortunately these calculations cannot be restarted because
they depend on the CPHF (response) module which is not restartable. This is something we have been thinking about but I cannot give you a development time frame yet.

Best,
-Niri


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