Jaguars

Jaguar is a high-performance ab initio electronic structure package for both gas- and solution-phase simulations, with ability to treat metal-containing systems Jaguar computes a comprehensive array of molecular properties including NMR, IR, and UV-Vis [54]. 

7 Predictive Methods for Organic Spectral Data Simulation 

Estimation quaiity is indicated by coior good, medium, rough 

Protocol of the H-1 NMR Prediction (Lib=SU Solvent=DMSO 300 MHz) Node Shift Base + Inc. Comment (ppm rel. to IMS) 

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Jaguar comes with a graphic user interface, but it is not a molecule builder. The interface can be used to set the program options. The user must input the geometry by typing in Cartesian coordinates or a Z-matrix. The interface may... 

At the time of this review, a new graphic user interface was under development. Jaguar can also be purchased as part of the Titan program, which combines Jaguar with the Spartan graphic interface. An orbital viewer for Jaguar is available from Serena Software. 

Alternatively, the user can construct ASCII input files manually. The file format includes many numerical flags to control the type of calculation. The researcher should plan on investing some time in learning to use the program in this way. Jaguar can be executed from the command line, making it possible to use batch processing or job queue systems. 

Molden (we tested Version 3.6) is a molecular display program. It can display molecular geometries read from a number of molecular file formats. Various views of the wave function can be displayed from the output of the Gaussian and GAMESS programs. Some functionality is available from MOP AC and AMP AC files. Conversion programs are available to import wave functions from ADF, MOLPRO, ACES II, MOLCAS, DALTON, Jaguar, and HONDO. 

The ECP basis sets include basis functions only for the outermost one or two shells, whereas the remaining inner core electrons are replaced by an effective core or pseudopotential. The ECP basis keyword consists of a source identifier (such as LANL for Los Alamos National Laboratory ), the number of outer shells retained (1 or 2), and a conventional label for the number of sets for each shell (MB, DZ, TZ,...). For example, LANL1MB denotes the minimal LANL basis with minimal basis functions for the outermost shell only, whereas LANL2DZ is the set with double-zeta functions for each of the two outermost shells. The ECP basis set employed throughout Chapter 4 (denoted LACV3P in Jaguar terminology) is also of Los Alamos type, but with full triple-zeta valence flexibility and polarization and diffuse functions on all atoms (comparable to the 6-311+- -G++ all-electron basis used elsewhere in this book). 

Fig. 2. The distribution of the calculated FeS index from groundwater results at the Teutonic Bore / Jaguar VMS camp. Results correlate closely with known ore bodies and prospects.

Other effects of enrichment are perhaps biologically relevant but nevertheless undesired in captivity. These include displacement and anxiety related behaviours in lemurs exposed to conspecific faeces (McCusker and Smith 2002), and stress and jumpiness in tapirs exposed to jaguar urine (Calderisi 2005). Small amounts of stress are considered beneficial for animals (Breazile 1987 Moodie and Chamove 1990), but whilst these results are interesting and highlight a degree of apparent olfactory awareness, it is questionable whether the stress induced can be perceived as enriching. 

Burr, L.E. (1997) Reptile enrichment scenting for a response. Animal Keepers Forum. 24,122-23. Burrell, K., Wehnelt, S. and Rowland, H. (2004) The effect of whole carcass feeding and novel scent on jaguars (Panthera onca) at Chester Zoo. British and Irish Association of Zoos and Aquariums Zoo Federation Research Newsletter 5, 4. 

Clark, F. (2004) Olfactory enrichment for the captive jaguar (Panthera onca). Unpublished BSc. thesis, University of Southampton. 

The reference 48 authors used an UB3LYP unrestricted DFT method. Jaguar 5.5 and Gaussian 03 software, beginning calculations with an LACVP (Fe)6-31G (rest) basis set. See Section 4.4.3.The researchers assumed a direct protonation mechanism involving a framework of amino acid residues... 

Swanson, P. E. (1991) Heffalumps, jaguars, and Cheshire cats a commentary on cytokeratins and soft tissue sarcomas. Am. J. Clin. Pathol. 95(suppl. 1), S2-S7. 

Among primates, red-bellied tamarins [Saguinus labiatus) sniff and avoid fecal extracts of jaguar (P. ottw), jaguarundi Herpailurus yagouaroundi), and mar-gay [Feliswiedi) more than those from non-predatory mammals. In this case, it is not clear whether these predators actually prey on tamarins (Caine and Weldon, 1989). 

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