Hi all,
I am using nwchem as a force engine within a wider MD framework. As such input files for calculating gradients are generated in an automated manner. To speed up convergence I would like to read movec files from a previous step if possible. However there are always occasions where the required file cannot be read or does not exist. Is there a way of overriding the error when this happens and forcing nwchem to generate guess MO's in the usual manner?
My generic input is as follows:
geometry noautoz noautosym nocenter
C 0.914643436125 0.0226920373433 -0.0494708983624
C 0.429288615616 1.34381513416 0.32462877413
C 0.0283849842808 2.4345069001 0.633347976414
H 0.560480573025 -0.247694642404 -1.04578402703
H 0.560290374819 -0.72998915428 0.657662305681
H 2.00663408909 0.00266435782421 -0.0547682682478
H -0.32427161137 3.39392965829 0.905005247447
end
start
basis
* library 3-21G
end
dft
xc m06-2x
mult 1
CONVERGENCE ncysh 5 ncydp 5 damp 50
grid xcoarse
maxiter 100
vectors input mo.movecs output mo.movecs
end
task dft energy ignore
set dft:converged true
task dft gradient
Thanks in advance
Robin
|