A derivation of the frozen-orbital unrestricted open-shell and restricted closed-shell second-order perturbation theory analytic gradient expressions Christine M. AikensSimon P. WebbMark S. Gordon OriginalPaper 07 October 2003 Pages: 233 - 253
Towards a ‘‘next generation’’ neglect of diatomic differential overlap based semiempirical molecular orbital technique Paul WingetCenk SelçukiTimothy Clark OriginalPaper 20 October 2003 Pages: 254 - 266
Generalized Christoffel–Darboux formulae and the frontier Kohn–Sham molecular orbitals Paul W. Ayers OriginalPaper 21 August 2003 Pages: 267 - 275
A study with a complete-active-space self-consistent-field plus density functional theory combination: The low-lying bound states of N2 E. San-FabiánL. Pastor-Abia OriginalPaper 07 October 2003 Pages: 276 - 283
Resistance distance and Laplacian spectrum Wenjun XiaoIvan Gutman OriginalPaper 16 September 2003 Pages: 284 - 289