Although test tddft_h2o, tddft_cg_bh3_b3lyp, etc. can pass with the similar results, a certain molecule encountered the following error message during tddft calculations, unable to enter Davison iterations.
analytic 2nds not ready for these XC functionals 0
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current input line :
30: task tddft energy
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analytic 2nds not ready for these XC functionals 0
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current input line :
0:
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A feature requested has not yet been implemented
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For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
A feature requested has not yet been implemented
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For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
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= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 1387 RUNNING AT
= EXIT CODE: 255
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
Even if the input is like the following the error is the same
basis spherical
* library aug-cc-pvdz
end
dft
xc m11
end
tddft
nroots 2
end
task tddft energy
In fact, the calculation of this molecule with tddft has been very successful by GAMESS.
Thanks for your advice.
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