We implemented linear response CASSCF in CFour, powered by the open-source Diaglib solver: we are now able to access absorption spectra & frequency-dependent properties on standard hardware.
doi.org/10.1021/acs....
#compchem #molecolab #casscf @tommasonottoli.bsky.social
We implemented linear response CASSCF in CFour, powered by the open-source Diaglib solver: we are now able to access absorption spectra & frequency-dependent properties on standard hardware.
doi.org/10.1021/acs....
#compchem #molecolab #casscf @tommasonottoli.bsky.social