|
&lr_input
|
|
prefix="Benzene",
|
|
outdir='./out',
|
|
restart=.false.
|
|
/
|
|
&lr_dav
|
|
num_eign=5
|
|
num_init=10
|
|
num_basis_max=120
|
|
residue_conv_thr=1.0E-4
|
|
start=0.4
|
|
finish=0.7
|
|
step=0.0002
|
|
broadening=0.005
|
|
reference=0.5
|
|
p_nbnd_occ=5
|
|
p_nbnd_virt=15
|
|
poor_of_ram=.false.
|
|
poor_of_ram2=.false.
|
|
/
|