I have the same problem, so I thought would post my problem here instead of creating a new post.
I'm trying to do a TDDFT (B3LYP/6-31G**) calculation on a relatively large molecule (134) but I keep getting the error shown above. I'm running the job on 24 nodes each with 8 cores and 12 GB memory. Here is my input file:
start oct
scratch_dir /scr/NWCHEM
title "DFT OPT / TDDFT"
memory heap 100 mb stack 500 mb global 500 mb
geometry units angstrom noautoz noautosym nocenter
C 15.71888000 -0.68451000 -0.31755000
C 26.58441000 -0.66861000 0.22900000
.
.
.
H 75.99113296 0.45964825 -0.44180755
H 75.41213659 1.77885775 -1.43050230
H 75.50769908 1.96384452 0.30435051
end
basis
* library 6-31G**
end
dft
direct
iterations 300
xc B3LYP
end
driver
maxiter 2000
end
#task dft optimize
TDDFT
NROOTS 20
SINGLET
TRIPLET
END
task TDDFT ENERGY
I have even tried 50 nodes but still get the error. I believe this calculation should be possible...
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