Hello everybody!
I'm running my first computations with Nwchem.
As said in the post title, I'm intersted in calculating second-order spin-orbit couplings.
this is my input:
start hocl_sodft
echo
Memory total 23000 mb
charge 0
geometry noautoz noautosym units angstrom
zmatrix
H
O 1 ho
Cl 2 ocl 1 a1
constants
ho 0.963282335298047
ocl 1.693339610308074
a1 102.908236727500196
end
end
basis "ao basis" cartesian print
...
END
ECP
...
END
SO
...
END
dft
mult 1
xc b3lyp
odft
grid fine
convergence energy 1.000000E-08
convergence density 1.000000E-06
convergence gradient 1E-06
iterations 100
end
task dft
task sodft
For the water molecule, everything worked fine: however, when I tried with heavier molecules (with halogens), I received the following error:
NWChem DFT Module
-----------------
Caching 1-el integrals
Insufficient memory in ecp_int2 99
I think there should be an error in the memory space definition, beacuse it's not possible that a dft energy calculation (with simple basis set) dosn't run with 23000Mb.... :-)
Thank you in advance for your help!
Best,
Daniela
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