tests/h2o_raman_5/h2o_raman_5.nw

echo

start h2o_raman_5
title h2o_raman_5

geometry water noautoz units angstrom nocenter
symmetry c1
 O 0       0        0
 H 0       1.430   -1.107
 H 0      -1.430   -1.107
end

basis
O library 6-31g*
H library 6-31g*
end

memory global 3000 heap 1000 stack 1000 mb

set geometry water

dft
#odft
#mult 1
 xc b3lyp
# xc becke88 perdew86
 convergence energy 1d-8 nolevelshifting
 iterations 100
 grid fine
 direct
end

hessian
profile
end

set prop:newaoresp 1
#set cphf:thresh 1.0d-6
#set cphf:acc 1.0d-16
set cphf:maxiter 60

property
response  1 0.7215362372e-01  # hartrees = 631.4769817 nm incident laser beam
#response  1 8.580669E-2  # hartrees = 531 nm incident laser beam
damping 0.004
convergence 1e-6
end

#raman ; low 350 ; high 1700 ; first 8; last 9; freqdone ; saveaoresp ; end
#raman ; low 350 ; high 1700 ; freqdone ; saveaoresp ; end
#raman ; low 350 ; high 1700 ; freqdone ; end
#raman ; low 350 ; high 1700 ; preraman ; end
raman
low 350 ; high 1700 ;
#raman_modes_list 2 7 9 ;
end
driver ; tight ; end
task dft raman