GPAW26.7.0 legacyLCAO/dzp PBE actual water mixed-spin HOMO-LUMO excitation,DO-MOM andDO-GMF. Five actual self-consistent states and two native partial-Davidson analyses of lowest electronic Hessian modes. Electronic orbital curvature is not an atomic vibrational frequency. No spin-purified singlet or experimental absorption claim.
Force checked against real H1 +/-0.003A displacements, same saved excited-state solver restarted without an extra initialize/set sequence. Full physical densities,C/S/Gram/occupations and Hessian eigenvalues/residuals retained. Raw orbital coefficients are gauge-dependent: verification reconstructs full C*SC and checks density/energy/forces,not element-wise golden coefficients.
CPU MPI1 OMP1;bash setup.sh;sbatch job.slurm;bash verify.sh;bash plot.sh. No PAW datasets,GPW checkpoints or binaries bundled.
