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
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