Hello there,
I was doing sapt(0) analysis on this openshell system. The input is followed.
memory 24 gb
set basis aug-cc-pVTZ
molecule {
0 1
C -0.64817 0.00000 0.26917
F -0.93611 0.00000 1.58215
Cl 1.10168 0.00003 0.07957
Cl -1.34839 1.44657 -0.45246
Cl -1.34835 -1.44660 -0.45245
0 2
C 4.37731 -0.00001 -0.20234
H 4.34387 -0.90574 -0.78096
H 4.47163 -0.04902 0.86769
H 4.35076 0.95473 -0.69635
}
set {
reference uhf
freeze_core true
stability_analysis follow
soscf true
soscf_max_iter 35
}
energy(‘sapt0’)
On running this I get the following error,
DLUSolver did not converge.
RuntimeError:
Fatal Error: Error: Roots not converged.
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1557940846948/work/psi4/src/psi4/libscf_solver/stability.cc on line: 166
The most recent 5 function calls were:
I am using Psi4 1.3.2