Tommaso Nottoli
tommasonottoli.bsky.social
Tommaso Nottoli
@tommasonottoli.bsky.social
Reposted by Tommaso Nottoli
New work is out!
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
An Efficient and Robust Implementation of CASSCF Linear Response Theory
We present a robust and efficient implementation of linear response theory for a Complete Active Space─Self-Consistent Field wave function. Our approach relies on the Cholesky Decomposition of the two-electron integrals, enabling the routine treatment of large molecular systems on standard hardware. It allows for the computation of both absorption energies and transition properties, as well as frequency-dependent molecular response functions. For both classes of properties, numerically stable and efficient algorithms have been developed. The capabilities of our implementation are demonstrated through the calculation of absorption spectra and molecular response properties of large systems with extended basis sets.
doi.org
August 29, 2025 at 4:16 PM