error by running rodft


Just Got Here
Hi everyone,
I am trying to run a calculation on a singly ionized system using rodft with the input-file:

 echo
title "S_3 geometry optimization in 3-21g (cc-pvdz) basis set, probably better output"

start testTDDFT_final
# S3 ...
geometry units au

symmetry c1
s 1.88043384 0.00000000 0.00143616
s -0.93796723 0.00000000 -2.98596109
s -0.94246660 0.00000000 2.98452493

end

basis "ao basis" spherical
s library 6-31G
end
charge 1

DFT
cgmin
rodft
mult 2
END

TDDFT
CIS
NROOTS 10
CIVECS
GRAD
ROOT 1
END
ENDtask tddft energy
scf
doublet
print vectors
print "overlap"
end
task scf
.
This works, if I use odft instead of rodft; but with 'restricted', after some time I get the error


Parallel integral file used       4 records with       0 large values
------------------------------------------------------------------------
tddft_init: corrupted MO vectors 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
38: task tddft energy
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured while trying to read or write to disk space
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:

Is this a general problem? In my point of view, restricted dft should be capable of doing this? And to be honest, the error message is not very helpful for me...

Thanks for any help in advance,
Hubert

Forum Regular
Hi Hubert,

You cannot run a restricted open-shell calculation with TDDFT. Since this is an open shell calculation, TDDFT will look for two determinants. However, with rodft, you have one. Run this as a regular open shell calculation and then run TDDFT after that.

Best,
-Niri

niri.govind@pnnl.gov

Just Got Here
Hi Niri,
thank you very much for your explanation. I was not aware of this.
Best,
Hubert


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