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Matteo De Santis
Dec 9, 2020, 5:32:57 PM12/9/20
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Hi ,
I would like to print the CI vectors in a TDDFT calculation. I have added the "civecs" keyword in the tddft section, but still I can't get the full list. A *.civecs_singlet was written out, but it is not a readable ascii file. This is my input:
START h2o
TITLE "lr"
GEOMETRY nocenter noautoz
O 0.000000000000 -0.000014000000 -0.348240000000
H 0.000000000000 0.760011000000 -0.932852000000
H 0.000000000000 -0.759996000000 -0.932908000000
symmetry c1
END
basis spherical print
* library "def2-svp"
END
DFT
XC becke88 LYP
grid lebedev 75 13 becke treutler
convergence density 1.0e-8
convergence energy 1.0e-8
END
TDDFT
RPA
NROOTS 10
civecs
print high
END
TASK TDDFT ENERGY
Edoardo Aprà
Dec 9, 2020, 5:48:18 PM12/9/20
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Closely related topic discussed a few days ago in the thread
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