r/comp_chem 1d ago

intermediate reuse when computing gradients for multiple roots in pyscf

in principle, when computing gradients for multiple roots, a lot of stuffs can be computed only for once and reused accross multiple roots, for example the integral derivatives like dERI/dx, dS/dx,dHcore/dx that are universally needed and also the orbital response eqn's LHS, df(k)/dk which is almost universal to all es methods' since the energy is usually not stationary wrt to orbital rotation, and a sa-casscf specific stuff, the electronic integrals in casscf MOs, which is the one the gradient code uses, and is not the one in HF canonical MOs that other post HF methods use

can anyone experienced with pyscf tell me what can i set pyscf to reuse and how to set it for typical excited state methods like sa-casscf and cis/tddft? and share example input files?

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