Fortran 90 implementation of the Hartree-Fock approach within the CNDO/2 and INDO models

Despite the tremendous advances made by the ab initio theory of electronic structure of atoms and molecules, its applications are still not possible for very large systems. Therefore, semi-empirical model Hamiltonians based on the zero-differential overlap (ZDO) approach such as the Pariser-Parr-Pople, CNDO, INDO, etc. provide attractive, and computationally tractable, alternatives to the ab initio treatment of large systems. In this paper we describe a Fortran 90 computer program developed by us, that uses CNDO/2 and INDO methods to solve Hartree-Fock(HF) equation for molecular systems. The INDO method can be used for the molecules containing the first-row atoms, while the CNDO/2 method is applicable to those containing both the first-, and the second-row, atoms. We have paid particular attention to computational efficiency while developing the code, and, therefore, it allows us to perform calculations on large molecules such as C_60 on small computers within a matter of seconds. Besides being able to compute the molecular orbitals and total energies, our code is also able to compute properties such as the electric dipole moment, Mulliken population analysis, and linear optical absorption spectrum of the system. We also demonstrate how the program can be used to compute the total energy per unit cell of a polymer. The applications presented in this paper include small organic and inorganic molecules, fullerene C_60, and model polymeric systems, viz., chains containing alternating boron and nitrogen atoms (BN chain), and carbon atoms (C chain).Comment: 29 pages, 3 figures, to appear in Computer Physics Communication

Stresses in the vicinity of an un-reinforced mitre intersection: an experimental and finite element comparison

The experimental investigation reported provides elastic stresses in the vicinity of the unreinforced intersection of a single 90° mitred bend, subjected to an in-plane bending moment. The specimen was extensively strain gauged on the outer surface. A small number of rosettes were also laid on the inside surface close to the welded intersection. The procedures used for the successful installation of the inside surface gauges are discussed. In the experiment, consideration was also given to deflections and rotations. Satisfactory comparisons with adaptive-p thin-shell finite element results were obtained in general and differences are explained in terms of the known experimental variables and finite element approximations. The nature of the stresses at such intersections is discussed and various methods of obtaining fatigue 'hot-spot' stresses are considered

Using molecular similarity to construct accurate semiempirical electron structure theories

Ab initio electronic structure methods give accurate results for small systems, but do not scale well to large systems. Chemical insight tells us that molecular functional groups will behave approximately the same way in all molecules, large or small. This molecular similarity is exploited in semiempirical methods, which couple simple electronic structure theories with parameters for the transferable characteristics of functional groups. We propse that high-level calculations on small molecules provide a rich source of parametrization data. In principle, we can select a functional group, generate a large amount of ab initio data on the group in various small-molecule environments, and "mine" this data to build a sophisticated model for the group's behavior in large molecules. This work details such a model for electron correlation: a semiempirical, subsystem-based correlation functional that predicts a subsystem's two-electron density as a functional of its one-electron density. This model is demonstrated on two small systems: chains of linear, minimal-basis (H-H)5, treated as a sum of four overlapping (H-H)2 subsystems; and the aldehyde group of a set of HOC-R molecules. The results provide an initial demonstration of the feasibility of this approach.Comment: The following article appeared in the Journal of Chemical Physics, 121 (12), 5635-5645 (2004) and may be found at http://jcp.aip.org

PLANET: An Intelligent Decision Support System for Resource Planning in Manufacturing Organizations

This paper describes a problem solver called PLANET that has been developed in collaboration with a large computer manufacturing company to assist planning managers with the formulation and maintenance of planning models for resource allocation. PLANET is equipped with the primitives that enable it to preserve much of the richness of the process of the planning activity, namely, the generation of symbolic alternatives, and for the expression of domain specific knowledge which enables it to synthesize these alternatives into an overall planning model. This knowledge is maintained in a âmeta-model.â In contrast to modeling systems which allow for parametric perturbations of an algebraic model, PLANET's meta-model provides it with the capability for systematic variations in the symbolic model assumptions, with concomitant structural variations induced in the algebraic model that reflect the interdependencies of those assumptions. Whenever previously held assumptions change, PLANET uses the existing model as a point of departure in formulating the revised plan. In this way, the program is able to take cognizance of the ongoing nature of organizational problem solving, and can serve an important decision support function in maintaining and reasoning about evolving plans.Information Systems Working Papers Serie

RULE-BASED VERSUS STRUCTURE-BASED MODELS FOR EXPLAINING AND GENERATING EXPERT BEHAVIOR

Flexible representations are required in order to understand and generate expert behavior. While production rules with quantifiers can encode experiential knowledge, they often have assumptions implicit in them, making them brittle in problem scenarios where these assumptions do not hold. Qualitative models achieve flexibility by representing the domain entities and their interrelationships explicitly. However, in problem domains where assumptions underlying such models change periodically, it is necessary to be able to synthesize and maintain qualitative models in response to the changing assumptions. In this paper, we argue for a representation that contains partial model components that are synthesized into qualitative models containing entities and relationships relevant to the domain. The model components can be replaced and rearranged in response to changes in the task environment. We have found this "model constructor" to be useful in synthesizing models that explain and generate expert behavior, and have explored its ability to support decision-making in the problem domain of business resource planning, where reasoning is based on models that evolve in response to changing external conditions or internal policies.Information Systems Working Papers Serie

Magnetic molecules created by hydrogenation of Polycyclic Aromatic Hydrocarbons

Present routes to produce magnetic organic-based materials adopt a common strategy: the use of magnetic species (atoms, polyradicals, etc.) as building blocks. We explore an alternative approach which consists of selective hydrogenation of Polycyclic Aromatic Hydrocarbons. Self-Consistent-Field (SCF) (Hartree-Fock and DFT) and multi-configurational (CISD and MCSCF) calculations on coronene and corannulene, both hexa-hydrogenated, show that the formation of stable high spin species is possible. The spin of the ground states is discussed in terms of the Hund rule and Lieb's theorem for bipartite lattices (alternant hydrocarbons in this case). This proposal opens a new door to magnetism in the organic world.Comment: 6 pages, 4 figures and 2 table

Multiple solutions of coupled-cluster equations for PPP model of [10]annulene

Multiple (real) solutions of the CC equations (corresponding to the CCD, ACP and ACPQ methods) are studied for the PPP model of [10]annulene, C_{10}H_{10}. The long-range electrostatic interactions are represented either by the Mataga--Nishimoto potential, or Pople's R^{-1} potential. The multiple solutions are obtained in a quasi-random manner, by generating a pool of starting amplitudes and applying a standard CC iterative procedure combined with Pulay's DIIS method. Several unexpected features of these solutions are uncovered, including the switching between two CCD solutions when moving between the weakly and strongly correlated regime of the PPP model with Pople's potential.Comment: 5 pages, 4 figures, RevTeX

Electronic Fock spaces: Phase prefactors and hidden symmetry

Efficient technique of manipulation with phase prefactors in electronic Fock spaces is developed. Its power is demonstrated on example of both relatively simple classic configuration interaction matrix element evaluation and essentially more complicated coupled cluster case. Interpretation of coupled cluster theory in terms of a certain commutative algebra is given.Comment: LaTex, 31 pages, submitted to Int. J. Quantum Che

Application of an Ultralight Aircraft to Aerial Surveys of Kangaroos on Grazing Properties

A Drifter ultralight aircraft was used as a platform for line-transect aerial surveys of three species of kangaroo in the sheep rangelands south-east of Blackall and north of Longreach in central-western Queensland in winter 1993 and 1994. Favourable comparisons between the results of ultralight surveys and those made from a helicopter flying the same transects and foot surveys along another set of transects, all within a few days of the ultralight survey, confirmed the expectation we had that an ultralight would be a satisfactory and much cheaper vehicle for conducting aerial surveys of kangaroos. The comparisons are even more favourable when data for the three species surveyed are combined, pointing to a problem in species identification and underlining the importance of using only experienced observers for aerial survey of kangaroos, whatever the platform. The use of an ultralight aircraft could have particular value where a comparatively small area, such as an individual sheep or cattle property, is under consideration. In this paper, we present the numerical comparisons, along with an evaluation of the practicability of using this type of aircraft. We also describe a possible future scenario in which an accreditation process could see approved kangaroo surveyors undertaking property assessments by ultralight, under contract to graziers or other interested parties

Effectiveness of commercial harvesting in controlling feral-pig populations

Context. The feral pig (Sus scrofa) is a widespread pest species in Australia and its populations are commonly controlled to reduce damage to agriculture and the environment. Feral pigs are also a resource and harvested for commercial export as game meat. Although many other control techniques are used, commercial harvesting of feral pigs is often encouraged by land managers, because it carries little or no cost and is widely perceived to control populations. Aims. To use feral-pig harvesting records, density data and simple harvest models to examine the effectiveness of commercial harvesting to reduce feral-pig populations. Methods. The present study examined commercial harvest off-take on six sites (246-657 km2) in southern Queensland, and 20 large blocks (~2-6000 km2) throughout Queensland. The harvest off-take for each site was divided by monthly or average annual population size, determined by aerial survey, to calculate monthly and annual harvest rates.Asimple harvest model assuming logistic population growth was used to determine the likely effectiveness of harvesting. Key results. Commercial harvest rates were generally low (50%) in long-term population size were isolated occurrences and not maintained across sites and years. High harvest rates were observed only at low densities. Although these harvest rates may be sufficiently high to hold populations at low densities, the population is likely to escape this entrapment following a flush in food supply or a reduction in harvest effort. Implications. Our results demonstrated that, at current harvest rates, commercial harvesting is ineffective for the landscape-scale control of feral-pig populations. Unless harvest rates can be significantly increased, commercial harvesting should be used as a supplement to, rather than as a substitute for, other damage-control techniques