𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Effect of triply and quadruply excited configurations on molecular one-electron densities in configuration interaction calculations

✍ Scribed by Hermann Meyer; Armin Schweig; Werner Zittlau


Publisher
Elsevier Science
Year
1982
Tongue
English
Weight
365 KB
Volume
92
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Effect of basis-set completeness on the
✍ Stephen Wilson; Martyn F. Guest πŸ“‚ Article πŸ“… 1980 πŸ› Elsevier Science 🌐 English βš– 468 KB

It is demonstrated, using the ground state of the water molecule, that the contribution of triply excited cotiIr;ttioas to electron correlation energies m closed-shell systems IS more sensitive to the degree of compteteness of the basis set than tfie component associated Hnth quadruply excited confi

Calculation of the one-electron coupling
✍ WΕ‚odzisΕ‚aw Duch πŸ“‚ Article πŸ“… 1986 πŸ› Elsevier Science 🌐 English βš– 447 KB

Recently a new direct CI method was proposed by Siegbahn. In his approach a large list of formulas containing one-electron coupling coefficients is made, creating storage problems and high I/O rates. A method to calculate these coefficients is described and tests performed showing that on the CRAY-1

Effects of molecular size and configurat
✍ W. M. Deen; M. P. Bohrer; N. B. Epstein πŸ“‚ Article πŸ“… 1981 πŸ› American Institute of Chemical Engineers 🌐 English βš– 998 KB

## Abstract Effects of molecular size and configuration on hindered diffusion were examined by measuring diffusion of two series of uncharged macromolecules through track‐etch membranes with uniform and well‐defined pore geometry. At any given Stokes‐Einstein radius, diffusivities in small pores we