input.dat

#This is a test psi4 input file
#Comments are lines starting with #

memory 600 mb

molecule h2 {
  H 0 0 0
  H 0 0 1.0 
}

set basis 3-21G 
set step_type nr
set intrafrag_step_limit 0.1
optimize('scf', g_convergence=10E-6)