I’m trying to optimize the geometry of some simple metal carbonyls (e.g., MoCO6) by DFT but psi4 stops and throws the Engine::lmax_exceeded -- angular momentum limit exceeded
error after the first SCF calculation converges but before the second step of the optimization begins. The program runs as expected if asking just for the energy.
I’ve attached the output of one of these failed runs. But here is the input:
with open('MoCO6_orca.xyz') as f:
MoCO6_xyz = f.read()
MoCO6 = psi4.core.Molecule.from_string(MoCO6_xyz, dtype='xyz')
mol = MoCO6
activate(MoCO6)
memory 32 GB
set reference rks
basis {
assign def2-svp
}
E_revpbe = optimize('bp86')
and the error message:
Traceback (most recent call last):
File "/cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/psi4/1.4/bin/psi4", line 333, in <module>
exec(content)
File "<string>", line 32, in <module>
File "/cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/psi4/1.4/lib//python3.9/site-packages/psi4/driver/driver.py", line 1339, in optimize
G, wfn = gradient(lowername, return_wfn=True, molecule=moleculeclone, **kwargs)
File "/cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/psi4/1.4/lib//python3.9/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/psi4/1.4/lib//python3.9/site-packages/psi4/driver/procrouting/proc.py", line 2494, in run_scf_gradient
grad = core.scfgrad(ref_wfn)
RuntimeError: Engine::lmax_exceeded -- angular momentum limit exceeded
Printing out the relevant lines from the Psithon --> Python processed input file:
basstrings = {}
mol.set_basis_all_atoms("def2-svp", role=role)
return basstrings
qcdb.libmintsbasisset.basishorde['ANONYMOUS642F11AF'] = basisspec_psi4_yo__anonymous642f11af
core.set_global_option("BASIS", "anonymous642f11af")
--> E_revpbe = optimize('bp86')
!-----------------------------------------------------------!
! !
! Engine::lmax_exceeded -- angular momentum limit exceeded !
! !
!-----------------------------------------------------------!
This occurs with the def2-SVP and LANL2DZ basis sets and is agnostic of the density functional (e.g., BLYP, BP86, revPBE).
I’m running psi4 v1.4 installed from source on the Compute Canada Cedar cluster. I’m not sure of the exact build configuration, but could ask for details if needed. libint
is not explicitly loaded so I’m also not sure if it is the issue (like previous old posts on these forums).