Hartree-Fock Journal Article 4 density functional theory 2 C-PCM 1 Fock matrix 1 Research Support, Non-U.S. Gov't 1 accelerator hardware 1 plus ... analytical Hessian 1 basis set superposition error 1 contracted planewave basis functions 1 counterpoise correction 1 direct inversion of the iterative subspace 1 graphical processing units 1 implicit solvation 1 many-body clusters 1 organic compounds 1 parallel computing 1 periodic electronic structure calculations 1 pseudodiagonalization 1 quantum supercharger library 1 wavefunction convergence 1 moins ...