I need to run calculations for Ag compounds, for which I would like to use DKH.
I´m using all electron basis sets. Please, not that it appears as “DEF2SVP” but it is not from the def2 series; it´s just a dummy name.
I´ve included the following on my input file:
set {
relativistic dkh
dkh_order 2
scf_type pk
}
and the following error message shows up:
Basis Set: ANONYMOUSAC2B6EA9
Blend: DEF2SVP
Number of shells: 162
Number of basis function: 364
Number of Cartesian functions: 389
Spherical Harmonics?: true
Max angular momentum: 3
Traceback (most recent call last):
File “/home/borinac/glob/private/Programs/Psi4conda/bin/psi4”, line 248, in
exec(content)
File “”, line 594, in
File “/home/borinac/glob/private/Programs/Psi4conda/lib//python2.7/site-packages/psi4/driver/driver.py”, line 460, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/home/borinac/glob/private/Programs/Psi4conda/lib//python2.7/site-packages/psi4/driver/procrouting/proc.py”, line 1942, in run_scf
scf_wfn = scf_helper(name, **kwargs)
File “/home/borinac/glob/private/Programs/Psi4conda/lib//python2.7/site-packages/psi4/driver/procrouting/proc.py”, line 1251, in scf_helper
scf_wfn = scf_wavefunction_factory(core.get_option(‘SCF’, ‘REFERENCE’), base_wfn)
File “/home/borinac/glob/private/Programs/Psi4conda/lib//python2.7/site-packages/psi4/driver/procrouting/proc.py”, line 1036, in scf_wavefunction_factory
puream=wfn.basisset().has_puream())
File “/home/borinac/glob/private/Programs/Psi4conda/lib//python2.7/site-packages/psi4/driver/p4util/python_helpers.py”, line 65, in pybuild_basis
key, target, fitrole, other, return_atomlist=return_atomlist)
File “/home/borinac/glob/private/Programs/Psi4conda/lib//python2.7/site-packages/psi4/driver/qcdb/libmintsbasisset.py”, line 642, in pyconstruct
return_atomlist=return_atomlist)
File “/home/borinac/glob/private/Programs/Psi4conda/lib//python2.7/site-packages/psi4/driver/qcdb/libmintsbasisset.py”, line 771, in construct
filename = cls.make_filename(basgbs)
File “/home/borinac/glob/private/Programs/Psi4conda/lib//python2.7/site-packages/psi4/driver/qcdb/libmintsbasisset.py”, line 1310, in make_filename
basisname = basisname.lower()
AttributeError: ‘NoneType’ object has no attribute ‘lower’
*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at github.com/psi4/psi4.
If I don´t include the “relativistic dkh” and “dhk_order 2”, the calculations goes fine.
What am I doing wrong?
Thank you for your kind attention
Antonio