Running a basic SCF calculation

In our first example, we will consider a Hartree-Fock SCF computation for the water molecule using a cc-pVDZ basis set. We will specify the geometry of our water molecule using a standard z-matrix.

psi:(
 label = "cc-pVDZ SCF H2O"
 jobtype = sp
 wfn = scf
 reference = rhf
 basis = "cc-pVDZ"
 zmat = (
   o
   h 1 0.957
   h 1 0.957 2 104.5
  )
 )

In each computation, you can specify the type of wavefunction (keyword wfn), the reference wavefunction for post-Hartree-Fock computations (keyword reference), and the type of computation you want to perform (keyword jobtype). In the example above, we used a restricted Hartree-Fock (RHF) reference in an SCF computation of a single-point energy. To change the level of electron correlation, one would specify a different wavefunction type using the keyword wfn. In the example above, to perform an MP2 computation, simply set wfn = mp2.