density fitting in TDDFT didn't work with symmetry


Click here for full thread
Gets Around
Hi, all!

I try to use density fitting in TDDFT calculation of naphtalene (D2h sym), with following input
title "naphtalene TDDFT UV/Vis"

memory stack 100 mb heap 100 mb global 2000 mb

geometry
 symmetry D2h
 H                    -3.36598680     1.24095777     0.00000000
 H                    -3.36598680    -1.24095777     0.00000000
 C                    -2.42448768    -0.70595750     0.00000000
 C                    -2.42448768     0.70595750     0.00000000
 H                    -1.23981036    -2.48124592     0.00000000
 C                    -1.24092183    -1.39739117     0.00000000
 H                    -1.23981036     2.48124592     0.00000000
 C                    -1.24092183     1.39739117     0.00000000
 C                     0.00000000    -0.71416604     0.00000000
 C                     0.00000000     0.71416604     0.00000000
 H                     1.23981036    -2.48124592     0.00000000
 C                     1.24092183    -1.39739117     0.00000000
 H                     1.23981036     2.48124592     0.00000000
 C                     1.24092183     1.39739117     0.00000000
 C                     2.42448768    -0.70595750     0.00000000
 C                     2.42448768     0.70595750     0.00000000
 H                     3.36598680     1.24095777     0.00000000
 H                     3.36598680    -1.24095777     0.00000000
end

basis spherical
 H library def2-SVP
 C library def2-SVP
end

basis "cd basis" spherical
 H library "Weigend Coulomb Fitting"
 C library "Weigend Coulomb Fitting"
end

dft
 xc xbnl07 0.90 lyp 1.00 hfexch 1.00
 cam 0.33 cam_alpha 0.00 cam_beta 1.00
end

tddft
 rpa
 nroots 2
 notriplet
 algorithm 1
end

task tddft energy


But I get "Singularity in Pulay matrix"
   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
 ---------------- ----- ----------------- --------- --------- ---------  ------
 d= 0,ls=0.0,diis     1******************  1.67D+08  1.66D+01  1.14D+14    83.3
  Singularity in Pulay matrix. Error and Fock matrices removed..
 
 !! scf_movecs_sym_adapt:  180 vectors were symmetry contaminated
 
  Symmetry fudging

 !! scf_movecs_sym_adapt:  180 vectors were symmetry contaminated
      
 d= 0,ls=0.0,diis     2****************** -8.43D+07  2.37D+01  1.65D+14    90.9
  Singularity in Pulay matrix. Error and Fock matrices removed..
  
 !! scf_movecs_sym_adapt:  180 vectors were symmetry contaminated
     
  Symmetry fudging

 !! scf_movecs_sym_adapt:  180 vectors were symmetry contaminated


When I set symmetry to C1 I get a normal result (same as without CD fitting).
What's wrong with symmetry?

P.S. Nwchem-dev.revision26871-src.2015-02-24