| 1:45:05 PM PDT - Tue, May 1st 2012 |
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TDDFT with M06 requires second derivatives that have not been coded yet. We're working on making those available.
Bert
Quote:Roo464 May 1st 8:23 pmhello again,
i'm trying to run a tddft calculation on nwchem 6.0, 16 processors, and i'm getting the following error message:
Entering Davidson iterations
Restricted singlet excited states
Iter NTrls NConv DeltaV DeltaE Time
---- ------ ------ --------- --------- ---------
not coded 0
------------------------------------------------------------------------
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current input line :
0:
------------------------------------------------------------------------
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This error has not yet been assigned to a category
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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:
No section for this category
which is kind've confusing... here's the input file, left out the geometry, it's just long and cumbersome:
echo
start molecule
title "1"
charge 0
geometry units angstroms print xyz autosym noautoz
end
basis spherical
* library 6-31G**
end
dft
xc m06-2x
direct
iterations 500
end
tddft
nroots 10
end
task tddft energy
thank you for your help! |