tddft fails


Clicked A Few Times
hello 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
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
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
  • coordinates here*
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!

Forum Vet
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 pm
hello 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
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
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
  • coordinates here*
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!

Clicked A Few Times
cool, that definitely makes sense as a problem haha.

thanks bert!


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