Hello,
I have been having some issues getting TDDFT excited state optimization to work. I'm getting initial DFT gradients and then excited states, but the subsequent optimization then fails in the initialization stage. I've added a "target" keyword to the TDDFT block (though not "targetsym", is that also necessary?) to little avail. Is there some absence in the input? Thank you.
Input as below:
title "nof"
memory 72 gb
start nof
echo
charge 0
geometry autosym units angstrom
# Cartesian Coordinates in the form xyz
N 0.66764 3.46886 -0.03471
O 0.14102 2.42024 -0.41981
F -0.24097 4.28862 0.51952
end
ecce_print ecce.out
basis spherical
* library "Def2-TZVP"
END
driver
default
end
dft
mult 1 # spin multiplicity. 1=singlet, 3=triplet
XC xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
cam 0.33 cam_alpha 0.19 cam_beta 0.46
direct
mulliken # Method to calculate charges
end
tddft
nroots 12
cis
civecs
end
task tddft optimize
task tddft energy
With error:
------------------------------------------------------------------------
tddft_grad_init: failed to read isroots 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
43: task tddft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
For further details see manual section:
0:0:tddft_grad_init: failed to read isroots:: -1
(rank:0 hostname:qnode5020 pid:24392):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
(with more of the same)