Everything except coupled cluster has analytical gradients and rhf has analytical Hessians. It's connected to a geometry optimizer. I also have FMO, EE MBE, MBE, GMBE. FMO and eembe cannot cut bonds yet. I have pcm too.
Jorge Luis Gálvez Vallejo
@jorgegalvez.bsky.social
249 followers 695 following 151 posts
HPC Specialist at the National Computational Infrastructure Computational chemist by training, high performance computing by accident. Warhammer 40k, Magic the Gathering, Science Fiction, and Latin American Literature aficionado.
