Dear all,
I am computing the single-point energies of a molecule and its cation as shown
below:
echo
start thiophene-BNL_nopython
title "thiophene: best gamma parameter for range-separated BNL functional"
memory stack 1000 mb heap 100 mb global 800 mb
charge 0
ecce_print thiophene.ecce.out
geometry units angstroms print xyz autosym
C 1.12621 1.25547 0.00000
C 0.81934 -0.07537 0.00000
C -0.59838 -0.30554 0.00000
C -1.31071 0.85975 0.00000
S -0.28533 2.24673 0.00000
H 2.13042 1.67543 0.00000
H 1.54838 -0.88571 0.00000
H -1.03377 -1.30482 0.00000
H -2.39617 0.94035 0.00000
end
basis spherical
* library cc-pVTZ
end
- set int:cando_txs f
charge 1
dft
odft
mult 2
iterations 50
print kinetic_energy
xc xbnl07 0.90 lyp 1.00 hfexch 1.00
cam 0.33 cam_alpha 0.0 cam_beta 1.0
direct
decomp
end
task dft energy
charge 0
dft
mult 1
iterations 50
print kinetic_energy
xc xbnl07 0.90 lyp 1.00 hfexch 1.00
cam 0.33 cam_alpha 0.0 cam_beta 1.0
direct
decomp
end
task dft energy
The problem here is that the second energy calculation task is
of the unrestricted type, as opposed to my intention. I thought
naively that by ommiting odft and by setting mult to 1 I would get
a closed-shell calculation. If I invert the blocks (that is, the
cation following the neutral molecule) things go as expected. Is
there any way of unsetting the keyword ODFT immediately before the
second dft block in the input above?
Cheers
Domingos
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