We describe the procedure to start an SCF calculation of the general type from a sum of atomic electron densities, as implemented in GAMESS-UK. Although the procedure is well known for closed-shell calculations and was already suggested when the Direct SCF procedure was proposed, the general procedure is less obvious. For instance, there is no need to converge the corresponding closed-shell Har...

The excitation function for the fusion-evaporation reaction Ni + Mo has been measured down to a cross-section of ∼ 5 nb. Extensive coupled-channels calculations have been performed, which cannot reproduce the steep fall-off of the excitation function at extreme sub-barrier energies. Thus, this system exhibits a hindrance for fusion, a phenomenon that has been discovered only recently. In the S-...

We describe some details related to a new, general, and efficient implementation of the BSSE-free SCF and second-order Møller-Plesset perturbation theories of intermolecular interactions, based on the "Chemical Hamiltonian Approach" (CHA). The program is applicable for both open-shell and closed-shell systems and for an arbitrary number of interacting subsystems. With the new program the CHA me...

Objective Caml is a flexible, expressive programming language, but for manipulating Unix processes, nothing beats the terseness and clarity of Bourne Shell:

The accuracy of the RECEP method [Chem Phys 1997, 224, 33 and Chem Phys Lett 1999, 307, 469] has been increased considerably by the use of fitted atomic correlation parameters. This method allows an extremely rapid, practically prompt calculation of the correlation energy of molecules after an HF-SCF calculation. The G2 level correlation energy and HF-SCF charge distribution of 41 closed-shell ...

This paper investigates response of triangular shell strip footings situated on the sandy slope. A series of reduced-scale plate load tests were conducted to cover different parameters including three shell footing types with different apex angles in addition to a flat footing, four different distances for strip footings from the crest of the slope namely “edge distance” and reinforcement statu...

review of eggshell pigmentation. Worlds Poult. Sci. J. 43, 238–246. 17. Collias, E.C. (1993). Inheritance of eggcolor polymorphism in the village weaver (Ploceus-Cucullatus). Auk 110, 683–692. 18. Hutt, F.B. (1949). Genetics of the Fowl (New York: McGraw-Hill). 19. Miksik, I., Holan, V., and Deyl, Z. (1996). Avian eggshell pigments and their variability. Comp. Biochem. Physiol. BBioche. Mol. Bi...

We present a theoretical and experimental study of the fragmentation of closed thin shells made of a disordered brittle material. Experiments were performed on brown and white hen egg shells under two different loading conditions: impact with a hard wall and explosion by a combustible mixture. Both give rise to power law fragment size distributions. A three-dimensional discrete element model of...