Density fitted CASSCF and CASPT2

CASSCF and CASPT2 as well as the corresponding analytical gradient theories are now available with density fitting (DF-CASSCF, DF-RS2). See details in W. Gyorffy, T. Shiozaki, G. Knizia, and H.-J. Werner, Analytical energy gradients for second-order multireference perturbation theory using density fitting, J. Chem. Phys. 138, 104104 (2013).



molpro@molpro.net 2018-12-18