start molecule
SCRATCH_DIR ./scratch/
PERMANENT_DIR ./results/
MEMORY total 64 gb
ECHO
title “molecule 3"
geometry units angstroms print xyz autosym
C -2.06140 -0.00020 -0.14230
...
end
basis segment cartesian
* library 6-31g(d,p) file ./../basis_sets/
end
dft
xc b3lyp
end
driver
maxiter 10
end
set driver:linopt 0
set driver:loose default
task dft optimize
But after running 10 times it says
------------------------------------------------------------------------
dft optimize failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
83: task dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching convergence criteria
------------------------------------------------------------------------
For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki
how can I get use of the restart option?
with best regards
Hadeel