source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_h2scfpc2augd2h.qci

ne:
  Ne 0 0 0

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

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

state:
1
test_molecule_docc:
-   -   -   -  3,0,0,0 - 3,0,0,1 - -  -
test_molecule_symmetry:
d2h d2h c2v d2h  c2v cs  c2v c2v c2v d2h
auxbasis:

docc:
-
test_basis:
     STO-2G STO-3G STO-3G* STO-6G
     3-21G 3-21G* 3-21++G 3-21++G*
     4-31G
     6-31G 6-31G* 6-31G** 6-31++G 6-31++G* 6-31++G**
     6-311G 6-311G* 6-311G** 6-311++G**
     cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z
     aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z
     cc-pCVDZ cc-pCVTZ cc-pCVQZ cc-pCV5Z
     aug-cc-pCVDZ aug-cc-pCVTZ aug-cc-pCVQZ aug-cc-pCV5Z
     pc-0 pc-1 pc-2 pc-3 pc-4
     pc-0-aug pc-1-aug pc-2-aug pc-3-aug pc-4-aug

socc:
auto
fzv:

lih:
  Li 0 0  0.70
  H  0 0 -0.70

test_molecule:
h2  he  lih beh2 bh  nh3 ch2 h2o hf  ne 
label:
basis set test series 1
molecule:
  H 0 0  0.37
  H 0 0 -0.37

fixed:

ch2:
  C  0.00  0.00 -0.10
  H  0.00  0.86  0.60
  H  0.00 -0.86  0.60

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

followed:

beh2:
  Be 0.00 0.00  0.00
  H  0.00 0.00  1.30
  H  0.00 0.00 -1.30

fzc:

bh:
  B  0.00 0.00 0.00
  H  0.00 0.00 1.23

basis:
pc-2-aug
method:
scf
restart:
no
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

grid:
default
he:
  He 0 0 0

frequencies:
no
checkpoint:
no
h2:
  H 0 0  0.37
  H 0 0 -0.37

gradient:
yes
hf:
  H  0 0  0.50
  F  0 0 -0.50

symmetry:
d2h
test_method:
scf
optimize:
no