Hi All,
I’ve gotten use to setting up my calculations in a certain format that was shown to me, and I would like to appreciate more of the specifics.
When I do a geometry optimization, I use:
set scf_type df
set basis aug-cc-pVTZ
set reference rks
mol.update_geometry()
mol.symmetrize(1e-3)
e, wfn = optimize('b3lyp-d3bj', return_wfn=True)
mol.print_out()
print_variables()
I’m unclear what the 'e, wfn = ’ is doing for me, as I understand that I could just start with ‘optimize’ or ‘opt’ – correct?
When I do not want optimization, and simply want properties, I will use (for example):
set scf_type df
set basis aug-cc-pVTZ
set reference rks
set s_tolerance 1e-9
set_num_threads(64)
psi4.properties("b3lyp-d3bj/aug-cc-pVTZ", properties=["DIPOLE_POLARIZABILITIES", "MULLIKEN_CHARGES", "DIPOLE"])
mol.print_out()
print_variables()
Which I understand to be correct (in terms of format) – yes?
At one point, I was told to do this as:
set scf_type df
set basis aug-cc-pVTZ
set reference rks
set s_tolerance 1e-9
set_num_threads(64)
psi4.properties("b3lyp-d3bj/aug-cc-pVTZ", properties=["DIPOLE_POLARIZABILITIES", "MULLIKEN_CHARGES", "DIPOLE"])
mol.print_out()
print_variables()
e, wfn = energy('b3lyp-d3bj', return_wfn=True)
oeprop(wfn, "MULLIKEN_CHARGES")
mol.print_out()
print_variables()
But I see no need to also add the last 4 lines in this case, as it seems to simply calculate the Mulliken charges again, which is a waste of time.