Dear Psi4 Developers,
When creating a Molden file as suggested in the manual (Interface to Molden — molden()) I get the following warning message:
Constructing a MoldenWriter and then calling write instead of using wfn.write_molden(name)
is both buggy and deprecated, and as soon as 1.5 it will stop working.
I am using Psi4 1.9.1 release, my input file is shown below, and my output is attached
memory 110 GB
molecule C {
0 3
C 0. 0. 0.
}
set {
basis ugbs
reference rohf
maxiter 200
ints_tolerance 1.e-12
scf_type pk
guess SAD
#damping_convergence 1.e-6
#diis false
#molden_with_virtual false
relativistic x2c
#dkh_order 3
#onepdm true
}
E, wfn = properties(‘ccsd’, return_wfn=True)
Da_so = wfn.Da()
Db_so = wfn.Db()
SCa = core.doublet(wfn.S(), wfn.Ca(), False, False)
SCb = core.doublet(wfn.S(), wfn.Cb(), False, False)
Da_mo = core.triplet(SCa, Da_so, SCa, True, False, False)
Db_mo = core.triplet(SCb, Db_so, SCb, True, False, False)
molden(wfn, ‘C_0.molden’, density_a=Da_mo, density_b=Db_mo)
-
What would be the correct syntax for the “wfn.write_molden(name)” command to include the densities of alpha and beta electons? I found a call in the source code ( psi4.driver.driver ) but do not quite understand how to force writing the two densities.
-
What would be correct set of instructions to write out Molden file from an MP perturbation theory calculation (i.e., mp2, mp3, mp4(sdq), mp4, omp2, omp2.5, omp3) ? Since natural orbitals of the 1-particle desnsity matrix are required, would instructions be the same as those for CCSD?
Many thanks in advance for your help!
Best Regards,
Anatoliy
C_0.out.txt (30.1 KB)