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Showing 1 to 6 of 6 for “"GAMESS"”.
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The design and development of GPU accelerated algorithms for ab initio integrals and integral derivatives illustrated on ab initio quantum and hybrid QM/MM dynamics
… aimed at accelerating legacy codes, such as GAMESS-UK, GAMESS-US and NWChem, used in electronic structure calculations. Algorithms are presented for accelerating the one- and two-electron integral derivatives on a GPU. In addition to the derivatives, the one-electron integral calculation was …
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A study of the molecular behavior in the vibronic and excitonic properties of silicon nanoparticles
… calculated using Hartree-Fock theory through the GAMESS package. The Raman peaks offer direct evidence of stretched Si-Si surface dimers in the reconstructed particle, which have been suggested to be the source of its optical activity. The peak positions and FWHM's, along with calculations of the …
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Theoretical Investigation of the Structure and Vibrational Frequencies of Water and Methanol Complexes
… than the anharmonic VSCF methods found in GAMESS software. Variational calculations using the quartic polynomials produce estimates of frequencies comparable to the more costly VSCF method. Both the Morse method and polynomial method are very fast computationally relative to these and other …
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Development of a force field with condensed phase consistent charges for N,N' - dialkylimidazolium room temperature ionic liquids
… (QM/MM) methods in CHARMM 35 interfaced with GAMESS-UK was propose. The atomic charges were derived from liquid phase calculations using an iterative procedure. This was carried out for individual ions and cation-anion pairs, for the analysis of charge transfer, within the liquid environment. …
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Dissociation dynamics of diatomic molecules in intense fields
… couplings, using the quantum chemistry code GAMESS. In Chapter 6, the dissociation dynamics of the noble gas dimer ions He[subscript]2[superscript]+, Ne[subscript]2[superscript]+, Ar[subscript]2[superscript]+, Kr[subscript]2[superscript]+, and Xe[subscript]2[superscript]+ is investigated in …
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Automatic Analysis and Validation of the Chemical Literature
Methods to automatically extract and validate data from the chemical literature in legacy formats to machine-understandable forms are examined. The work focuses of three types of data: analytical data reported in articles, computational chemistry output files and crystallographic information files …