source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/opt_b2h6scf631gsd2hopt.qci

test_basis:
6-31G*
beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

method:
scf
followed:

fzv:

h2:
  H 0 0  0.37
  H 0 0 -0.37

fixed:

test_method:
scf
frequencies:
no
test_molecule_symmetry:
d2h d2h  d2h  cs  d2h  c2v c2v
label:
optimization test series
c2h2:
  H  0.00 0.00  1.65
  C  0.00 0.00  0.58
  C  0.00 0.00 -0.58
  H  0.00 0.00 -1.65

b2h6:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

socc:
auto
state:
1
optimize:
yes
docc:
auto
fzc:

h2o:
  O  0.00 0.00  0.37
  H  0.78 0.00 -0.18
  H -0.78 0.00 -0.18

molecule:
  H  1.00  0.00  1.46
  H -1.00  0.00  1.46
  B  0.00  0.00  0.90
  H  0.00  0.94  0.00
  H  0.00 -0.94  0.00
  B  0.00  0.00 -0.90
  H  1.00  0.00 -1.46
  H -1.00  0.00 -1.46

grid:
default
test_molecule:
h2  beh2 b2h6 nh3 c2h2 h2o hf 
nh3:
  N  0.000000000  0.252365857  0.000000000
  H -0.486150513 -0.084121957  0.824716866
  H -0.486150513 -0.084121957 -0.824716866
  H  0.952301025 -0.084121957  0.000000000

test_calc:
opt
basis:
6-31G*
hf:
  H  0 0  0.50
  F  0 0 -0.50

checkpoint:
no
restart:
no
symmetry:
d2h