TDDFT Error with "xc new m06-2x"


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Hello,

When I try to do a TDDFT calculation with M06-2X, I am getting an error. Here's the main input and the error is below it:

"""""""""""""""""""""""""""""""""""""""""""""""""""
geometry units angstroms nocenter noautosym noautoz
   load format xyz "input.xyz"
end

basis
   * library 6-31G*
end

dft
   xc new autodiff m06-2x
end

tddft
   cis
notriplet
nroots 2
end

task tddft energy

""""""""""""""""""""""""""""""""""""""""""""""""""""

"""""""""""""""""""""""""""""""""""""""""""""""""""""
 Entering Davidson iterations
Restricted singlet excited states

 Iter   NTrls   NConv    DeltaV     DeltaE      Time
---- ------ ------ --------- --------- ---------
MA_verify_allocator_stuff: starting scan ...
stack block 'Mmat', handle 38, address 0x2067046a8:
   current right signature 0 != proper right signature 1431655765
17:Segmentation Violation error, status=: 11
MA_verify_allocator_stuff: starting scan ...
MA_verify_allocator_stuff: starting scan ...
stack block 'Mmat', handle 55, address 0x2050626a8:
   current right signature 0 != proper right signature 1431655765
MA_verify_allocator_stuff: scan completed
xc_eval_fnc: no memory                   2
------------------------------------------------------------------------
------------------------------------------------------------------------
(rank:17 hostname:eslnx133 pid:100874):ARMCI DASSERT fail. ../../ga-5.6.3/armci/src/common/signaltrap.c:SigSegvHandler():315 cond:0
 current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""


Any help would be appreciated!

Thanks,
Stacey

Forum Vet
nwxc no longer maintained
The development and integration of nwxc has never been completed.
nwxc use has been deprecated since version 6.8

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Quote:Edoapra Dec 10th 3:05 pm
The development and integration of nwxc has never been completed.
nwxc use has been deprecated since version 6.8


Is it not possible to do TDDFT calculations with M06-2X? Also, does the documentation have anything about the depreciation of NWXC in 6.8? Thank you!

Forum Vet
Quote:Mdsimulationgroup Dec 11th 7:11 am

Is it not possible to do TDDFT calculations with M06-2X? Also, does the documentation have anything about the depreciation of NWXC in 6.8? Thank you!


Have a look at the release notes for 6.8

https://github.com/nwchemgit/nwchem/blob/master/release.notes.6.8

* NWXC module excluded from NWCHEM_MODULES=all


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