Title | Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals. II. Generalization based on Mass-weighting, Idempotency, Energy Conservation, and Choice of Initial Conditions |
Publication Type | Journal Article |
Year of Publication | 2001 |
Authors | Iyengar, SS, Schlegel, HB, Millam, JM, Voth, GA, Scuseria, GE, Frisch, MJ |
Journal | J. Chem. Phys. |
Pagination | 10291-10302 |
DOI | 10.1063/1.1416876 |