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16 results for “basis set”
Basis sets for the 1s2 ground states of two-electron rare gas ions
<p>This file contains the exponents of Gaussian basis functions optimized in the Dirac-Coulomb approximation for the two-electron ions of the rare gases, He, Ne, Ar, Kr, Rn, and Og. The basis sets are of double-zeta (2z) to septuple-zeta (7z) quality, and include correlating sets:1p (2z), 2p1d (3z), 3p2d1f (4z), 4p3d2f1g (5g), 5p4d3f2g1h (6z), and 6p5d4f3g2h1i (7z). The basis sets are included with the DIRAC program.</p>
Dyall dz, tz, and qz basis sets for relativistic electronic structure calculations
<p>This archive contains the Dyall basis sets for relativistic atomic and molecular electronic structure calculations. They are given in the format required by the DIRAC program (see <a href="http://diracprogram.org">diracprogram.org</a>), which is essentially a list of the exponents for each angular momentum for each element. The basis sets are of double-, triple-, and quadruple-zeta quality. For each quality, there are three basis set types: valence (v<em>N</em>z), core-valence (cv<em>N</em>z) and all-electron (ae<em>N</em>z). These basis sets include correlating functions for the relevant shells (valence, valence+outer core, all shells). In addition, for each of these basis sets there is another set that contains diffuse functions for the s, p, and d elements, optimized for the anion or extrapolated from neigboring elements where the anion is unbound or weakly bound. These sets are labeled av<em>N</em>z, acv<em>N</em>z, and aae<em>N</em>z. References for the basis sets are included in the basis set files.</p> <p>The archive files containing descriptions and recommendations for each basis set, as well as SCF coefficients and lists of exponents, are available <a href="https://doi.org/10.5281/zenodo.7606546">here</a>.</p>
MR Spectra from rat hippocampus with LCModel quantification and the corresponding basis set
<p>This folder contains the LCModel quantifications of spectra acquired in hippocampus from 7 rats. The spectra were quntified using six different DKNTMN (spline stiffness) values (0.1, 0.25, 0.4, 0.5, 1, 5). In the folder Control_files_Basis_set you can find all the control files used in this quantification along with the corresponding basis set (metabolites/simulated using NMRScopeB from jMRUI and <em>in vivo </em>parameters + full MM spectrum).</p> <p>Please cite the following manuscript if you are using the data</p> <p><a href="https://pubmed.ncbi.nlm.nih.gov/34268821/">In vivo macromolecule signals in rat brain 1 H-MR spectra at 9.4T: Parametrization, spline baseline estimation, and T2 relaxation times - PubMed (nih.gov)</a><br> </p>
EMSL/PNNL Basis Set Exchange Archive
<p>This data reflects the output of the PNNL/EMSL Basis Set Exchange collected in the summer of 2018.</p> <p>The output was collected via script, and contains all basis set and format combinations.</p> <p>In this dataset are archives representing all the available output formats. Within those archives are all the basis sets found on the BSE website.</p> <ul> <li><strong>tar.bz2</strong> files are meant to be use with Linux and have Unix line endings.</li> <li><strong>Zip</strong> files are meant for Windows and have the appropriate line endings for Windows.</li> <li>Archives with the suffix <strong>.min_gen</strong> contain the output of the BSE when the <em>Optimize General Contractions</em> button is checked. </li> </ul> <p>If the output when using <em>Optimize General Contractions</em> was the same as with the button not checked, the output file not kept. Instead, use the file from the archive without the <strong>.min_gen</strong> suffix.</p> <p>For more information about the new basis set exchange, visit the new website: <a href="https://www.basissetexchange.org">https://www.basissetexchange.org</a></p> <p>For questions/comments/issues, email <a href="mailto:bse@molssi.org">bse@molssi.org</a></p>
Plane waves versus correlation-consistent basis sets: A comparison of MP2 non-covalent interaction energies in the complete basis set limit
<p>Supporting data and analysis scripts for the work</p> <p><a href="https://doi.org/10.26434/chemrxiv-2023-203z9">Plane waves versus correlation-consistent basis sets: A comparison of MP2 non-covalent interaction energies in the complete basis set limit</a></p>
Dyall double-zeta, triple-zeta, and quadruple-zeta basis set archive files
<p>This archive contains the archive files of the Dyall basis sets for each basis set level (dz, tz, qz) for all blocks of the periodic table from 1s to 7p. Each file is a plain text file that contains a description of the basis set development and recommended use, the atomic orbitals for the reference configuration with the exponents, and lists of correlating, polarization, and diffuse functions. The exponents, in the Dirac program format, are given in a separate location, https://doi.org/10.5281/zenodo.7574628; the reference list is also given at this location.</p>
Basis Set Exchange - Formatted Basis Sets
<p>This dataset contains all the basis sets in the Basis Set Exchange in all the available formats</p>
FID-MRSI (HFMRC, MU Vienna) Example Data: FID-MRSI basis sets with measured MM - 3T & 7T
<p>Data from the Vienna 7T MRSI group<br> Contact: wolfgang.bogner@meduniwien.ac.at , mpovaza1@jhmi.edu</p> <p>Format: LCModel .basis and .RAW</p> <p>Field strength: 3T / 7T</p> <p>Macromolecules: Yes, Measured</p> <p>Sequence: FID-MRSI</p> <p>Acquisition delay: 0ms / 1.3ms / 1.5ms</p> <p>Vendor: Siemens</p> <p>Basis set consisting of metabolite resonances simulated in NMR-Scope(-B) and measured macromolecules. For more information, please contact authors.</p>
Neonatal 3T PRESS Basis Sets (MARBLE)
<p>Neonatal 3T basis sets used for the multi-site MARBLE study, simulated using Vespa. These correspond to the vendor-provided PRESS sequences used on Siemens, Philips and GE scanners, as described in Lally PJ, Montaldo P et al. Lancet Neuro 2019.</p> <p>For each vendor, a basis set is provided for each of TE=60ms and TE=288ms.</p> <p>File types:</p> <ul> <li>.RAW files (compressed into RAW.zip) - includes additional metabolites which were not included in the final basis set, but could still be useful for other neonatal MRS studies.<br> <em>*In GSH, glycine component has an additional 10Hz Gaussian broadening applied, following Kaiser LG. et al. JMR 202.2 (2010): 259-266*</em></li> <li>.in files - makebasis input file used to generate the fitting basis set from .RAW files</li> <li>.basis files - fitting basis set.<br> <em>*For MARBLE, the following metabolites were omitted from the fit with 'CHOMIT' control parameters: AcAc, Acn, Etm, Ser. The following metabolites were also combined with 'CHCOMB' due to their strong correlation during fitting: Thr+Lac, Asc+GSH*</em></li> <li>.pdf files - visualisation of the basis set components</li> </ul> <p>Some specific details:</p> <ul> <li>Narrow FWHM (1Hz Gaussian broadening) to allow accurate quantification of sharp linewidth neonatal spectra and undoped MRS phantoms.</li> <li>Two versions of each basis set: i) each metabolite has a single component in the basis set (as usual); ii) singlet peaks of NAA, Cho, Cr are separated from other resonances to allow two-point T2 relaxometry between TEs (as used for MARBLE)</li> <li>Ideal RF pulses are assumed</li> <li>TE1,TE2 are adjusted according to vendor/TE</li> <li>Reference singlet at 0ppm</li> </ul> <p><em>If using this to calculate peak area ratios at TE=288ms, multiply the LCModel provided 'concentrations' by a factor of the number of protons that contribute to each peak (i.e. 3 for NAA singlet @ 2.0ppm, 3 for Cr singlet @ 3.0ppm, 3 for Lac+Thr doublet @ 1.3ppm, 9 for Cho singlet @ 3.2ppm) - this will give you relative peak areas which are consistently scaled. </em></p> <p>Contact: p.lally [at] imperial.ac.uk</p>
Integrals for "Quantum Simulations of Chemistry in First Quantization with any Basis Set"
<p>Integrals used to study scalings and carry out resource estimations. We did not upload the matrices for basis sets with 32000 functions because of large matrix sizes (8 GB per matrix). These integrals correspond to matrix elements of the Hamiltonian in the original basis (Eq. (II.1) and Eq.(III.6)) in this version of the manuscript: (<a href="https://arxiv.org/abs/2408.03145v2">arXiv:2408.03145v2</a> [quant-ph]), and not in the Pauli string representation. </p> <p>UPDATE: in the previous version of matrices in dual plane wave basis, kinetic energy + electron nuclear term gave the correct one-body contribution, but each individual file had an error in it. In this version, we updated the correct kinetic energy and electron nuclear matrices. Notice that electron-nuclear files are just diagonal elements so you need to convert it to a matrix to get correct kinetic + electron nuclear term. Also, dual plane waves electron-electron matrix includes a factor of 1/2 in it. FCIDUMP files are the same as in previous version.</p>
Secondary organic aerosol formation from smoldering and flaming combustion of biomass: a box model parametrization based on volatility basis set
<p>Here, we studied the aging of emissions from flaming and smoldering-dominated wood fires in three different residential stoves, across a wide range of aging temperatures (-10°C, 2°C and 15°C) and emission loads. Organic gases (OGs) acting as SOA precursors were monitored by a proton transfer reaction time-of-flight mass spectrometer (PTR-TOF-MS), while the evolution 10 of the aerosol properties during aging in the smog chamber was monitored by a high resolution time-of-flight aerosol mass spectrometer (HR-ToF-AMS). We developed a novel box model based on the volatility basis set (VBS) to determine the volatility distributions of the oxidation products from different precursor classes found in the emissions, grouped according to their emission pathways and SOA production rates.</p>
Dataset for "Sources of organic aerosols in Europe: A modelling study using CAMx with modified volatility basis set scheme"
<p>Model data for figures in the publication "Sources of organic aerosols in Europe: A modelling study using CAMx with modified volatility basis set scheme"</p> <p>Jiang, J., Aksoyoglu, S., El-Haddad, I., Ciarelli, G., Denier van der Gon, H. A. C., Canonaco, F., Gilardoni, S., Paglione, M., Minguillón, M. C., Favez, O., Zhang, Y., Marchand, N., Hao, L., Virtanen, A., Florou, K., O’Dowd, C., Ovadnevaite, J., Baltensperger, U., and Prévôt, A. S. H.: Sources of organic aerosols in Europe: A modelling study using CAMx with modified volatility basis set scheme, Atmos. Chem. Phys., 2019.</p> <p> All the data are stored in .mat file, and the variable names are self-explanatory.</p> <p> </p> <p> </p> <p> </p>
Na-hP4 basis-set
<p>Basis functions, reported in Crystal17 format, used to study Na-hP4 at 190 GPa.</p>
Synthetic data and basis-set for ABfit-reg paper
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LnBS2* basis sets
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Data from: A quantitative genetic basis for leaf morphology in a set of precisely defined tomato introgression lines
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International Brain Laboratory public data
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OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.