I upgraded it to the 6.5 version. Now TDDFT grad is working.
and my final code is like this --
start nodna
TITLE "tddft test"
GEOMETRY "system" units angstroms nocenter noautoz noautosym
Au 0.000000 0.000000 0.000000
Au 0.000000 0.000000 2.883758
Au 2.497408 0.000000 1.441879
Au 2.497408 0.000000 -1.441879
Au 0.000000 0.000000 -2.883758
Au -2.497408 0.000000 -1.441879
Au -2.497408 0.000000 1.441879
Au 0.832469 2.354579 1.441879
Au 0.832469 2.354579 -1.441879
Au -1.664939 2.354579 0.000000
Au 0.000000 4.709157 0.000000
Au 0.000000 4.709157 2.883758
Au 2.497408 4.709157 1.441879
Au 2.497408 4.709157 -1.441879
Au 0.000000 4.709157 -2.883758
Au -2.497408 4.709157 -1.441879
Au -2.497408 4.709157 1.441879
Au 0.832469 7.063736 1.441879
Au 0.832469 7.063736 -1.441879
Au -1.664939 7.063736 0.000000
Au 0.000000 9.418315 0.000000
Au 0.000000 9.418315 2.883758
Au 2.497408 9.418315 1.441879
Au 2.497408 9.418315 -1.441879
Au 0.000000 9.418315 -2.883758
Au -2.497408 9.418315 -1.441879
Au -2.497408 9.418315 1.441879
Au 0.832469 11.772894 1.441879
Au 0.832469 11.772894 -1.441879
Au -1.664939 11.772894 0.000000
Au 0.000000 14.127473 0.000000
Au 0.000000 14.127473 2.883758
Au 2.497408 14.127473 1.441879
Au 2.497408 14.127473 -1.441879
Au 0.000000 14.127473 -2.883758
Au -2.497408 14.127473 -1.441879
Au -2.497408 14.127473 1.441879
Au 0.832469 16.482052 1.441879
Au 0.832469 16.482052 -1.441879
Au -1.664939 16.482052 0.000000
Au 0.000000 -15.399999 0.000000
Au 0.000000 -15.399999 2.883758
Au 2.497408 -15.399999 1.441879
Au 2.497408 -15.399999 -1.441879
Au 0.000000 -15.399999 -2.883758
Au -2.497408 -15.399999 -1.441879
Au -2.497408 -15.399999 1.441879
Au 0.832469 -17.754580 1.441879
Au 0.832469 -17.754580 -1.441879
Au -1.664939 -17.754580 0.000000
Au 0.000000 -20.109158 0.000000
Au 0.000000 -20.109158 2.883758
Au 2.497408 -20.109158 1.441879
Au 2.497408 -20.109158 -1.441879
Au 0.000000 -20.109158 -2.883758
Au -2.497408 -20.109158 -1.441879
Au -2.497408 -20.109158 1.441879
Au 0.832469 -22.463736 1.441879
Au 0.832469 -22.463736 -1.441879
Au -1.664939 -22.463736 0.000000
Au 0.000000 -24.818316 0.000000
Au 0.000000 -24.818316 2.883758
Au 2.497408 -24.818316 1.441879
Au 2.497408 -24.818316 -1.441879
Au 0.000000 -24.818316 -2.883758
Au -2.497408 -24.818316 -1.441879
Au -2.497408 -24.818316 1.441879
Au 0.832469 -27.172895 1.441879
Au 0.832469 -27.172895 -1.441879
Au -1.664939 -27.172895 0.000000
Au 0.000000 -29.527473 0.000000
Au 0.000000 -29.527473 2.883758
Au 2.497408 -29.527473 1.441879
Au 2.497408 -29.527473 -1.441879
Au 0.000000 -29.527473 -2.883758
Au -2.497408 -29.527473 -1.441879
Au -2.497408 -29.527473 1.441879
Au 0.832469 -31.882051 1.441879
Au 0.832469 -31.882051 -1.441879
Au -1.664939 -31.882051 0.000000
end
set geometry "system"
BASIS
Au library crenbs_ecp
END
ecp
Au library crenbs_ecp
end
dft
xc b3lyp
end
tddft
cis
nroots 2
nosinglet
civecs
grad
root 1
end
end
task tddft gradient
task tddft energy
dplot
densmat nodna.dmat
LimitXYZ
-2.5 2.5 80
-32.0 16.5 20
-2.5 3.0 80
gaussian
output fullcharge.cube
end
task dplot
1. Just to be sure, the fullcharge.cube file contains the value of charge induced (charge response) at each specified grid points because of the linear response to external perturbation. Isn't it?
2. Now if I have to know the voltage response of the system beacause of the external perturbation, should i use task esp? I don't think it will work as it gives the potential at each grid point due each atom. Can you suggest a way?
Thanks!
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