most citedAutomatic code generation enables nuclear gradient computations for fully internally contracted multireference theory

125 citations · 125 across the 1 of their papers we have counts for

collaborators

1 paper

physics.chem-ph2015★ 125 cited

Automatic code generation enables nuclear gradient computations for fully internally contracted multireference theory

Matthew K. MacLeod, Toru Shiozaki

Analytical nuclear gradients for fully internally contracted complete active space second-order perturbation theory (CASPT2) are reported. This implementation has been realized by…