Dear QChem developers and users,
I am running an SF-TDDFT (spin-flip TDDFT) calculation on an organic molecule (gas phase). As stated in the manual, SF-TDDFT does not support formatted checkpoint or cube file generation, and the only available orbital output appears to be via Molden / .mo files.
The calculation runs smoothly and produces:
- sf_no.mo, sfnto.mo, sf*_ndo.mo files;
- a .plots directory containing the sa_nto_nto.mo file.
However, I am unable to visualize or post-process these orbitals with common programs (IQmol, Avogadro, Multiwfn).
In particular, when loading the Molden file generated by Q-Chem into Multiwfn, I obtain the following error:
Loading various information of the wavefunction
Loading basis set definition…
The highest angular moment basis functions is D
All basis functions are Cartesian type
Loading orbitals…
forrtl: severe (24): end-of-file during read, unit -5, file Internal List-Directed Read
The $rem section used is:
$rem
method lrc-wpbe
omega 200
lrc_dft true
basis def2-SVP
unrestricted true
cis_n_roots 15
spin_flip true
cis_singlets true
cis_triplets true
state_analysis true
rpa false
cis_ampl_print 1
print_orbitals 5000
molden_format true
$end
The Molden file is partially read correctly (geometry and basis are detected) if I rename the files from .mo to .molden, but orbital data cannot be parsed by Multiwfn or other viewers.
My questions are:
- Is visualization or external post-processing of SF-TDDFT orbitals
(NOs / NTOs / response orbitals) officially supported in Q-Chem? - If so, is there a recommended workflow or keyword combination?
Thank you very much for your time and help.
Best regards,
Arianna
University of Parma