#! SCF STO-3G finite-difference tests

memory 250 mb

molecule h2o {
  symmetry c1
  O
  H 1 1.0
  H 1 1.0 2 104.5
}

set globals { basis sto-3g }
set findif { print 2 }

# In C1, test gradients by 3-point formula ; default is disp_size = .005
gradient('scf')
anal_grad = psi4.wavefunction().gradient() 

set findif { points 3 }
gradient('scf', dertype=0)
fd_grad = psi4.wavefunction().gradient() 


# Test gradient by 5-point formula
set findif { points 5 }
gradient('scf', dertype=0)
fd_grad = psi4.wavefunction().gradient() 


clean()

molecule h2o {
  O
  H 1 1.0
  H 1 1.0 2 104.5
}

set globals { basis sto-3g }

# In C2v, test gradient by 3-point formula ; default is disp_size = .005
set findif { points 3 }
gradient('scf', dertype=0)
fd_grad = psi4.wavefunction().gradient() 


# Test gradient by 5-point formula
set findif { points 5 }
gradient('scf', dertype=0)
fd_grad = psi4.wavefunction().gradient() 

