different basis set by list of atoms
Clicked A Few Times
8:43:30 AM PDT - Wed, Oct 5th 2016
Hi,
I would run a geometry optimization with two different basis set for two different large groups of atoms.
In particular the first group is 345 atoms and the second is 54 atoms
first group --> basis set lanl2dz
second group --> basis set Ahlrichs pVDZ...

in guassian09, for example, is possible define list of basis set as

1-345 --> lanl2dz
346-399 --> Ahlrichs pVDZ.

with nwchem 6.6 is possible?

regards

Marcel

Forum Vet
1:25:43 PM PDT - Wed, Oct 5th 2016
Yes, It is possible by using different labels for the same element as in the example below


start bas

geometry
 fe1 0. 0. 0.
 fe2 0. 0. 2.5
end

basis
 fe1 library lanl2dz_ecp
 fe2 library ahlrichs_pvdz
end

ecp
 fe1 library lanl2dz_ecp
end

task dft

Clicked A Few Times
12:54:08 PM PDT - Wed, Apr 12th 2017
TDDFT error
Hi,
I'm running a singlet TDDFT calculation with LCwPBE functional
I found a message error

' tddft_diagon: negative excitation energy 0
------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line :

    0:

------------------------------------------------------------------------

------------------------------------------------------------------------

This type of error is most commonly associated with calculations not reaching convergence criteria'

I'm using this setting in my input

cosmo
solvent methanol
end
driver
maxiter 600
end
dft
xc xwpbe 1.00 cpbe96 1.0 hfexch 1.00
cam 0.3 cam_alpha 0.00 cam_beta 1.00
iterations 100
direct
convergence energy 1d-8
grid fine
maxiter 600
convergence damp 20 lshift .6
end
tddft
rpa
nroots 3
singlet
maxiter 600
print high
end
task tddft energy

How can I fix it?

regards

Marcel


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