Hello!
I hope I’m not missing something here but I have the following input:
molecule TS {
*coordinates*
}
set {
basis Def2-SVP
}
e, wfn = frequency('M06-2X-D3ZERO2B', return_wfn=True)
wfn.to_file('freq_calc')
But it gives me the following error:
Traceback (most recent call last):
File "/home/ivan/mambaforge/envs/valfractal/bin/psi4", line 338, in <module>
exec(content)
File "<string>", line 87, in <module>
File "/home/ivan/mambaforge/envs/valfractal/lib//python3.9/site-packages/psi4/driver/p4util/python_helpers.py", line 358, in _core_wavefunction_to_file
'Ca': wfn.Ca().to_array() if wfn.Ca() else None,
RuntimeError:
Fatal Error: Wavefunction::Ca: Unable to obtain MO coefficients.
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1670980379431/work/psi4/src/psi4/libmints/wavefunction.cc on line: 804
The most recent 5 function calls were:
psi::Wavefunction::Ca() const
Printing out the relevant lines from the Psithon --> Python processed input file:
core.set_global_option("DFT_RADIAL_POINTS", 75)
core.set_global_option("DFT_PRUNING_SCHEME", "robust")
core.set_global_option("OPT_TYPE", "irc")
core.set_global_option("GEOM_MAXITER", 100)
e, wfn = frequency('M06-2X-D3ZERO2B', return_wfn=True)
--> wfn.to_file('TS_radH_abstraction_primary_00_freq')
core.set_global_option("IRC_STEP_SIZE", 0.25)
core.set_global_option("IRC_POINTS", 20)
core.set_global_option("IRC_DIRECTION", "forward")
e, irc_forw = optimize('M06-2X-D3ZERO2B', ref_gradient=wfn.gradient(), molecule=irc_forwards)
irc_forwards.save_xyz_file('TS_radH_abstraction_primary_00_ircf.xyz',1)
!----------------------------------------------------------------------------------!
! !
! Fatal Error: Wavefunction::Ca: Unable to obtain MO coefficients. !
! Error occurred in file: /scratch/psilocaluser/conda- !
! builds/psi4-multiout_1670980379431/work/psi4/src/psi4/libmints/wavefunction. !
! cc on line: 804 !
! The most recent 5 function calls were: !
! psi::Wavefunction::Ca() const !
! !
!----------------------------------------------------------------------------------!
My plan was to use the WFN file for subsequent IRC calculations.
I have found this input structure in other topics in here but in my case it does not seem to work.
Thanks!