From NWChem
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Just Got Here
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| 5:36:15 AM PDT - Thu, Jul 17th 2014 |
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Hi,
i don't seem to be able to get cube files from the rt_tddft module, or at least i don't know where these files have been created, if they actually have at all... here's the code i used... had to improvise a bit because the rt-tddft manual page does not show any example of a code using the dplot module, so it might just be me mis-using it!
dft
vectors input atomic output "complex.movecs"
end
task dft energy
dplot
gaussian
spin total
output "complex.cub"
end
rt_tddft
tmax 500.0
dt 0.1
nrestarts 1000
load vectors "complex.movecs"
print dipole quadrupole moocc energy charge s2 cputime
visualization
tstart 0.0
tend 500.0
treference 0.0
dplot
end
end
task dft rt_tddft
the code ran 226 steps but no cube file to be found... on a side note, i assumed i would have been getting a restart file every 5 steps (5000 steps, nrestart=1000) but ive got myself a restart file for each and every step... how is the nrestarts parameter handled exactly?
thanks in advance!
alberto
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