The convergence property of a stochastic algorithm for the self-consistent field (SCF) calculations electron structures is studied. formulated by rewriting electronic charges as trace/diagonal matrix function, which subsequently expressed statistical average. function further approximated using Krylov subspace approximation. As result, each SCF iteration only samples one random vector without h...

The resolution-of-the-identity (RI) approximation has placed the onus of the cost of a second-order Moller-Plesset (MP2) calculation on the underlying self-consistent field (SCF) calculation for many moderately sized molecules. A dual-basis approach to the SCF calculation, based on previous methods demonstrated for density functional theory, is combined with RI-MP2 calculations, and small basis...

A theory of Vibrational Circular Dichroism (VCD) has been developed by the author and implemented at the ab initio self-consistent field (SCF) level of approximation. VCD spectra calculated from this theory for several small chiral organic molecules are in excellent overall agreement with experiment, when basis sets of adequate sophistication are used and when the ab initio SCF force fields are...

Abstract. One of the fundamental problems in electronic structure calculations is to determine the electron density associated with the minimum total energy of a molecular or bulk system. The total energy minimization problem is often formulated as a nonlinear eigenvalue problem. The most widely used algorithm for solving this type of problem is the self-consistent field (SCF) iteration acceler...

Background: There are many reports regarding to effects of Granulocyte colony-stimulating factor (G-CSF) and stem cell factor (SCF)alone in liver repair .But conflicting data have been reported regarding the role of growth factors such as G-CSF and SCF in the liver regeneration system. Also, there is not such data regarding to effects of co-administration both of G-CSF and SCF in the liver dama...

Based on work reported by several authors, one of us (RP) has introduced a Mulliken-like population analysis of pair densities. This scheme, introduced first at the semi-empirical level, was subsequently generalised both for SCF and for post-SCF ab initio methods. A potential problem is the basis set dependence that can be expected for all kinds ofMulliken-like approaches. The main purpose of t...

A priori evaluations, using Hartree-Fock self-consistent-field (SCF) theory or density-functional theory (DFT), of the current passing between two electrodes through a single bridging molecule result in predicted conductivities that may be up to one to two orders of magnitude larger than observed ones. We demonstrate that this is, in part, often due to the improper application of the computatio...