I’m trying to use SCF-optimized or orbital optimized molecular orbital to the following calculation.
In the case of SCF-optimized mo, I could use uhf mo to the following pbe calculation like below.
memory 250 mb
molecule fe
{
2 5
symmetry c1
fe 0 0 0
}
set basis cc-pVQZ
set reference uhf
set e_convergence 1e-8
set d_convergence 1e-8
energy (“scf”)
molecule fe
{
2 5
symmetry c1
fe 0 0 0
}
set basis cc-pVQZ
set reference uhf
set e_convergence 1e-8
set d_convergence 1e-8
set maxiter 0
set guess read
set fail_on_maxiter false
energy (“pbe”)
this input gives me desired value. But how can I use orbital-optimized mp2 or cc orbital (dfocc) like that?
What I mean is, I wonder if there is any way to set initial mo from not-scf converged mo.
Thank you for the quick answer.
What I understand is psi4 can use post-HF wfn to the other post-HF ref_wfn and scf_wfn can be used what I did like above one but cannot use post-HF wfn as ref_wfn of SCF and vice versa.
I wonder if I understood your comment right.
In the case of SCF, method 1 and 2 gives same MO but omp2 didn’t.
I got dfocc.molden from molden_write and printed MO inside the output file from
omp2_e, omp2_wfn = energy(‘omp2’, return_wfn=True)
omp2_wfn.Ca().print_out()
Hi, I’m wondering if pass Wavefunction into SCF is now updated.
Or, is there any way to use the Wavefunction (such as from CC or MBPT) manually?
What I want to do is generating DFT energies from the converged Wavefunction.