% H2O STO C2V
%
% CASSCF calculation with DETCAS.  There should be a total of 5 independent
% pairs, all of them involving only a1 orbitals.
%


psi: (
  check = false
)

default: (
  label = "H2O STO"
  memory = (10.0 MB)
  ncasiter = 30

  symmetry = c2v
  wfn = detcas
  ex_lvl = 8
  opentype = none
  dertype = none
  docc = (3 0 1 1)
  frozen_docc = (1 0 0 0)
  frozen_uocc = (1 0 0 0)

files: (
    default: ( name = "h2osto" nvolume = 1
      volume1 = "/scratch/sherrill/"
      %volume1 = "/tmp/david/"
      )
    file30: (nvolume = 1 volume1 = "./" )
    )
)

input: (
  atoms = (oxygen hydrogen) 
  basis = sto
  charges = (8 1)
  units = bohr
% STO-3G SCF Optimized Geometry for H2O
  geometry = (
      (         .0000000000         .0000000000         .0609947951)
      (         .0000000000        1.4325649220       -1.1404973976)
  )
  origin = (0.0 0.0 0.0)
)

scf: (
  maxiter = 50
  convergence = 12
  delete34 = false
)

detci: (
  fci = true
%  h0_blocksize = 4
)

detcas: (
  print = 3
)


