Dear Sir,
I used your input file, there are still errors:
tddft_grad_init: failed to read iroots 0
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current input line :
0:
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tddft_grad_init: failed to read iroots 0
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current input line :
0:
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An error occured in the Runtime Database
tddft_grad_init: failed to read iroots 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
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tddft_grad_init: failed to read iroots 0
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current input line :
22: task TDDFT optimize
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An error occured in the Runtime Database
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For further details see manual section:
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For further details see manual section:
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An error occured in the Runtime Database
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For further details see manual section:
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For further details see manual section:
Thus I tried to add :
civecs
grad
root 1
end
Still, errors occur:
tddft_diagon: A-B is not positive-definite; try TDA 0
The log file is sttached.
Thank you again for your patience and precious time!