Analytical first derivatives of the energy for small CI expansions S. PatchkovskiiW. Thiel Letter Pages: 1 - 4
Ab initio self-consistent reaction field calculations on amino acids: asparagine zwitterions in polar medium and gas phase J. T. López NavarreteJ. CasadoF. J. Ramírez Regular Paper Pages: 5 - 15
Kohn-Sham potentials corresponding to Slater and Gaussian basis set densities P. R. T. SchipperO. V. GritsenkoE. J. Baerends Article Pages: 16 - 24
Contracted polarization functions for the atoms helium through neon Takeshi NoroMasahiro SekiyaToshikatsu Koga Article Pages: 25 - 32
Calculations of rate constants for reactions of first and second row cations A. I. GonzálezD. C. ClaryM. Yáñez Article Pages: 33 - 41
Reliability of MEP and MEP-derived properties computed from DFT methods for molecules containing P, S and CL Robert SolivaFrancisco J. LuqueModesto Orozco Article Pages: 42 - 49
Application of the iterative difference-dedicated configuration interaction method to the determination of excitation energies in some benchmark systems: Be, CH+, BH and CH2 V. M. GarcíaM. RegueroR. Caballol Article Pages: 50 - 56
Multireference perturbation CI I. Extrapolation procedures with CAS or selected zero-order spaces Celestino AngeliRenzo CimiragliaAlessandro Toniolo Article Pages: 57 - 63