source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_h2oub3lyp6311gssc2v.qci

test_basis:
STO-3G 6-311G**
method:
ub3lyp
followed:

fzv:

fixed:

test_method:
uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81
test_molecule_multiplicity:
1   3    3
frequencies:
no
test_molecule_symmetry:
c2v  d2h  c2v
label:
unrestricted open shell self consistent field tests (HF and DFT)
gradient:
yes
socc:
auto
state:
1
optimize:
no
docc:
auto
ch2:
  C   0.000   0.000  -0.100
  H   0.000   0.857   0.596
  H   0.000  -0.857   0.596

fzc:

h2o:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

molecule:
  O  0.000000000 0  0.369372944
  H  0.783975899 0 -0.184686472
  H -0.783975899 0 -0.184686472

test_molecule:
h2o  dh2  ch2
dh2:
  H  0.0 0.0  10.0
  H  0.0 0.0 -10.0

grid:
default
basis:
6-311G**
checkpoint:
no
restart:
no
symmetry:
c2v