TDDFT excitation symmetry broken for LC-DFT?

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5:28:36 PM PDT - Tue, Mar 10th 2015

Hello there,

Defining a sub-symmetry for computing excitation energies seems to be broken for LC-DFT. In the example below, if I change the functional definition from PBE to LC-PBE, by changing

XC xpbe96 cpbe96

xc xcampbe96 1.0 cpbe96 1.0 HFexch 1.0
cam 0.30 cam_alpha 0.0 cam_beta 1.0

then NWchem computes excitation energies of all symmetries, instead of only b2. Any idea why this would happen?

Example:

START etfet
TITLE "EtFEt charge transfer"

memory total 2000 mb

GEOMETRY
 C                     0.00000000    -0.67046000    -5.71886438
 C                     0.00000000     0.67046000    -5.71886438
 H                     0.93766000    -1.25053000    -5.71913438
 H                    -0.93766000    -1.25053000    -5.71913438
 H                    -0.93766000     1.25053000    -5.71913438
 H                     0.93766000     1.25053000    -5.71913438
 C                     0.00000000    -0.67241000     1.90626563
 C                     0.00000000     0.67241000     1.90626563
 F                     1.10887000    -1.39635000     1.90632563
 F                    -1.10887000    -1.39635000     1.90632563
 F                    -1.10887000     1.39635000     1.90632563
 F                     1.10887000     1.39635000     1.90632563
Symmetry C2v
END

BASIS spherical
 * library def2-SVP
END

basis "cd basis" spherical
 * library "Weigend Coulomb Fitting"
end

SCF
  direct
End

DFT
 XC xpbe96 cpbe96
 Convergence Energy 1e-8
 Vectors output etfet.movecs
END

TDDFT
# RPA
 CIS
 NROOTS 10
 SINGLET
 NOTRIPLET
 CIVECS
 GRAD
   ROOT 1
 END
 TARGETSYM b2
 SYMMETRY b2
END

TASK TDDFT GRADIENT