########################################################################
###      Improved relaxation with Davidson for  HONO                 ###
###      Block-Dav 40 packets, three different SPF basis sets        ###
########################################################################

RUN-SECTION
name=blkHONO.1   # blkHONO.2  ## blkHONO.3
relaxation=0,olsen  precon=1000  ## precon=1500
rlxunit=cm-1,4367.634515
split-rst
tfinal=80.0   tout=all  tpsi=10.0
title=Block-Dav 40 packets, small SPF basis, 9/4/16/18
#  title=Block-Dav 40 packets, medium SPF basis, 10/5/30/20
## title=Block-Dav 40 packets, large  SPF basis, 12/5/42/28
gridpop  steps  orben
end-run-section

OPERATOR-SECTION
opname = hono.cos  # This operator requires the cos- or sin-DVR for p_1
#opname = hono     # This operator requires the exp-DVR for p_1
end-operator-section

SPF-BASIS-SECTION
packet=40,single-set
p_1 =  9       # 10  ## 12
r_1 =  4       #  5  ##  5
t_2, r_3 = 18  # 30  ## 42
t_1, r_2 = 16  # 20  ## 28
end-spf-basis-section

Primitive-BASIS-SECTION
# r1 = OH, r2 = N=O, r3 = ON, th1 = HON, th2 = ONO, p1 = torsion
r_1       HO   18 xi-xf  1.25   2.75
r_2       HO   13 xi-xf  1.9    2.6
t_2       HO   13 xi-xf -0.65   0.0
r_3       HO   16 xi-xf  2.0    3.5
t_1       HO   18 xi-xf -0.8    0.3
p_1       cos  32  2pi/2   # Only gerade, i.e. A' states, are computed.
end-primitive-basis-section

INTEGRATOR-SECTION
CMF      = 1.0, 3.0d-3
RK8/spf  = 1.0d-8, 0.1
RRDAV/A  = 520, 1.0d-9  # 720, 1.0d-9  ## 760, 1.0d-9
energyorb  eps_inv=1.d-9
end-integrator-section

INIT_WF-SECTION
build
r_1    eigenf trans pop=1
r_2    eigenf trans pop=1
r_3    eigenf trans pop=1
t_1    eigenf trans pop=1
t_2    eigenf trans pop=1
p_1    eigenf trans pop=1
end-build
autoblock
end-init_wf-section

end-input