Programs for Calculating

To solve the Kohn-Sham equations a number of different approaches and strategies have been proposed. One important way in which these can differ is in the choice of basis set for expanding the Kohn-Sham orbitals. In most (but not all) DPT programs for calculating the properties of molecular systems (rather than for solid-state materials) the Kohn-Sham orbitals are expressed as a linear combination of atomic-centred basis functions ... 

S. Gordon and B. J. McBride, Computer Program for Calculation of Complex Equilibrium Compositions. Rocket Peformance Incident and Reflected Shocks and Chapman-]ouquetDetonations, NASA-Lewis Research Center, NASA, Airport, Md., Mar. 1976. 

NISTELUIDS NIST STN programs for calculating thermophysical and transport properties of cryogenic fluids... 

Methods for quick sizing trayed fractionation and absorption column diameter have been reduced here to equations to facilitate programming for calculators or computers. Three methods are discussed and it is not a bad idea to compare results with all three. 

Gordon, S. and McBride, B. J. 1976. Computer Program for Calculation of Complex Chemical Equilibrium Compositions, Rocket Performance, Incident and Reflected Shocks, and Chapman-Jouguet Detonations. Report SP-273. Interim Revision, Report N78-17724. National Aeronautics and Space Administration, Washington, DC. 

Fabiato, A. (1988). Computer programs for calculating total from specified free or free from specified total ionic concentrations in aqueous solutions containing multiple metals and ligands. Method. Enzymol. 157 378-417. 

Polyflow, a finite element program for calculating viscous and viscoelastic flows, Polyflow SA, Place de l Universite 16, B-1348 Louvain-la-Neuve, Belgium (1988)... 

Radial distribution function, 79 computer program for calculating, 96-106 Rate constant, see Rate of reaction Rate of reaction ... 

In this paper a simple BASIC program for calculating pre-gel and post-gel properties of thermoset coatings has been presented. The program is based on the work of Miller and Macosko and has been extended to incorporate two independent crosslinking reactions. In... 

From 163 calculated H-bond donor and 195 calculated H-bond acceptor factors, one can get enthalpy and free energy values for 31785 reactions using Eqs. (3) and (4). Later, the number of H-bond factor values was significantly increased. A special program for calculating factor values was created and included in the HYBOT (Hydrogen Bond Thermodynamics) program [28, 29]. The current version, HYBOT-2006, has about 20000 values of H-bond acceptor factors and about 5000... 

Johnson, P.W., Peters, F.A. A Computer Program for Calculating Capital and Operating Costs, Department of Interior, U. S. Government Printing Office, Washington, D.C., 128.27 no. 8426, 1969. 

Computer Program for Calculation of Complex Chemical Equilibrium Compositions and Applications, NASA Reference Publication, Cleveland, Ohio, 1994.)... 

Truesdell, A. H. and B.F Jones, 1974, WATEQ, a computer program for calculating chemical equilibria of natural waters. US Geological Survey Journal of Research 2, 233-248. 

The addition of further components makes the presentation of the phase diagrams increasingly complex. The principles are general, however, and calculation of a vertical section in a quinternary system like Fe-Cr-Mo-W-C [19], for example, is fairly easily done by the use of large computer programs for calculation of phase diagrams based on thermodynamics. 

S. L. Bell and B. 0. Palsson, Expa A program for calculating extreme pathways in biochemical reaction networks. Bioinformatics 21(8), 1739 1740 (2005). 

Several computer-based techniques have been developed for more specific applications. Truesdell (45) describes a computer program for calculating equilibrium distributions in natural water systems, given concentrations and pH. Edwards, et al. (31, Z2) have developed computer programs for treating volatile weak electrolytes such as ammonia, carbon dioxide and hydrogen sulfide systems however, in their present state these programs (presumably) do not accommodate metallic species in solutions. 

Fried, L. E., and Ezra, G. S. (1988), PERTURB A Program for Calculating Vibrational Energies by Generalized Algebraic Quantization, Comp. Phys. Comm. 51, 103. 

Tennyson, J. (1983), Atomdiat—A Program for Calculating Variationally Exact Ro-Vibrational Levels of Floppy Triatomics, Comput. Phys. Comm. 29, 307. 

Gordon, S., and McBride, B. J., computer program for calculation of complex chemical equilibrium compositions, rocket performance, incident and reflected shocks and Chapman-Jougonet detonations, NASA SP-273 (1976). 

Babrauskas, V. 1979. COMPF2 - A Program for Calculating Post-Flashover Fire Temperatures. NBS TN 991. National Bureau of Standards, Gaithersburg, MD. 

Connolly J. A. D. and Kerrick D. M. (1987). An algorithm and computer program for calculating composition phase diagrams. CALPHAD, 11 1-55. 

A computer program for calculating steady-state fluxes and metabolite concentrations of metabolic systems on the IBM-PC and compatible computers. The software provides a simple means for calculating the control structure of a pathway. 

Till MS, UUmann GM (2010) McVol—a program for calculating protein volumes and identifying cavities by a Monte Carlo algorithm. J Mol Modeling 16 419-429... 

Eiler J.M., Baumgartner E.P., and Valley J.W. (1994) Fast grain boundary a Fortran-77 program for calculating the effects of retrograde interdiffusion of stable isotopes. Comput. Geosci. 20, 1415-1434. 

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