Hi!
I tried to run the following input (which you can also find in this link, http://nwchemgit.github.io/index.php/Release66:Gaussian_Basis_AIMD#Sample_input),
start qmd_tddft_h2o_svr
echo
print low
geometry noautosym noautoz
O 0.00000000 -0.01681748 0.11334792
H 0.00000000 0.81325914 -0.34310308
H 0.00000000 -0.67863597 -0.56441201
end
basis
* library 6-31G*
end
dft
xc pbe0
end
tddft
nroots 5
notriplet
target 1
civecs
grad
root 1
end
end
qmd
nstep_nucl 200
dt_nucl 10.0
com_step 10
thermostat none
print_xyz 5
end
task tddft qmd
However, I got this error,
Summary of "ao basis" -> "" (cartesian)
Tag Description Shells Functions and Types
------------------------------ ------ ---------------------
tddft_input: filename not found; default name will be used
qmd_input: unknown directive 0
current input line :
27: com_step 10
There is an error in the input file
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
In principle, this input should work but does not. What is happening??
Best,
J
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