| 5:44:40 AM PST - Tue, Nov 22nd 2011 |
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Hi, Niri,
Thanks for your reply. I'm sorry for my delay of sending reply.
The following is my NWChem input file. Since broken-symmetry SCF solution cannot be obtained by the NWChem, I have obtained the broken-symmetry solution using the Gaussian 09 with guess=mix option.
==
START h2.tdlcublyp.sto3g.300
MEMORY 100 mb
TITLE "TD LC-BLYP(mu=0.33)/STO-3G H2 R=3.0A"
PRINT medium
GEOMETRY
symmetry c1
H 0.000000 0.000000 -1.500000
H 0.000000 0.000000 1.500000
END
BASIS
END
DFT
ODFT
MULT 1
SYM OFF
ADAPT OFF
ITERATIONS 400
VECTORS input from.g09.movecs
CONVERGENCE energy 1e-8 density 1e-8 nolevelshifting nodamping
xc xcamb88 1.00 lyp 1.0 hfexch 1.00
cam 0.33 cam_alpha 0.0 cam_beta 1.0
DIRECT
MULLIKEN
END
TDDFT
RPA
NROOTS 2
END
TASK TDDFT ENERGY
==
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