Open edoapra opened 1 month ago
The VEM method only applies to the vertical excitation and vertical emission and not to geometry optimizations. TDDFT gradients are just computed at one point to get the excited-state density to compute the updated charges. For the emission, the optimizations need to be performed (without VEM) and then the VEM can be switched on for the geometry at the excited-state minimum on the particular state.
Describe the bug VEM TDDFT optimizations all fail after the first gradient https://groups.google.com/g/nwchem-forum/c/E0iK63zBbSA since hnd_coschg tries to use g_vem(3) that was destroyed in the tddft_gradient
To Reproduce Input for reproducer