Hi, i got the error says "tddft_analysis: target root not found ".
Here is my inout file:
echo
start test
permanent_dir .
scratch_dir /scratch/06425/sunkai
memory 2500 mb
title "test"
charge 0
geometry units angstroms print xyz autosym
C -6.39948 3.36249 0.00000
C -6.74692 2.01693 0.00000
C -5.05885 3.72443 0.00000
C -4.07033 2.73554 0.00000
C -4.38658 1.35824 0.00000
C -5.75172 1.03330 0.00000
C -3.31347 0.33701 0.00000
N -3.61147 -0.96010 0.00000
N -2.08462 0.79666 0.00000
C -1.12190 -0.11126 0.00000
N -1.34305 -1.43680 0.00000
C -2.62315 -1.86743 0.00000
C 0.24448 0.48047 0.00000
C 0.39278 1.89466 0.00000
C 1.63593 2.53035 0.00000
C 2.78943 1.76411 0.00000
C 2.68872 0.37237 0.00000
C 1.43240 -0.26350 0.00000
H -3.03003 3.05752 0.00000
H -0.48826 2.53607 0.00000
H 1.68948 3.61646 0.00000
H 3.76146 2.25108 0.00000
H 3.59914 -0.22244 0.00000
H 1.40108 -1.34925 0.00000
H -7.17211 4.12596 0.00000
H -4.77480 4.77342 0.00000
H -6.07444 0.00103 0.00000
H -7.79348 1.72383 0.00000
C -6.83487 -3.46533 0.00000
C -7.06384 -4.82693 0.00000
C -5.51868 -2.96640 0.00000
C -4.37295 -3.77765 0.00000
C -4.65915 -5.15387 0.00000
C -5.96968 -5.67354 0.00000
N -2.97958 -3.30793 0.00000
C -1.98204 -4.37568 0.00000
C -2.39833 -5.72450 0.00000
O -3.70333 -6.12558 0.00000
C -0.58909 -4.19625 0.00000
C 0.31488 -5.27726 0.00000
C -0.14191 -6.58597 0.00000
C -1.50544 -6.80891 0.00000
H -0.12867 -3.22045 0.00000
H 1.38471 -5.08329 0.00000
H 0.55111 -7.42194 0.00000
H -1.89264 -7.82555 0.00000
H -7.67265 -2.77166 0.00000
H -5.46264 -1.89756 0.00000
H -8.07505 -5.22214 0.00000
H -6.12273 -6.75013 0.00000
end
basis
* library 6-31G*
end
dft
xc PBE0
maxiter 2000
grid xfine
end
driver
maxiter 100
end
tddft
nroots 5
maxiter 2000
maxvecs 4000
notriplet
target 1
targetsym a
civecs
grad
root 1
end
end
task tddft optimize
I wonder if anyone can kindly help me with the problem, thank you in advance.
Kaihong
|