New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community
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Summary
The Basis Set Exchange has been rewritten, utilizing modern software design and best practices, and the website updated to use the current generation of web development libraries.
- Type
- article
- Published
- 2019-10-10
- Cited by
- 1,872
- References
- 5
- OpenAlex
- https://openalex.org/W2979795026
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:204242435
Keywords
Workflow, Computer science, Set (abstract data type), Resource (disambiguation), World Wide Web
References
- NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
- A Collaborative Informatics Infrastructure for Multi-Scale Science
- Basis Set Exchange: A Community Database for Computational Sciences
- Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
- Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science.
Cited by
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- Speeding up ab initio diffusion Monte Carlo simulations by a smart lattice regularization
- A Forecasting System of Computational Time of DFT Calculations under the Multiverse ansatz via Machine Learning and Cheminformatics
- Rapid and accurate molecular deprotonation energies from quantum alchemy.
- An efficient method for strongly correlated electrons in two-dimensions.
- Robust analytic continuation approach to many-body GW calculations.
- Halogen bond in separation science: A critical analysis across experimental and theoretical results.
- Efficient calculation of NMR isotopic shifts: Difference-dedicated vibrational perturbation theory.
- Ab Initio Analysis of Metal-Ligand Bonding in An(COT)2 with An=Th, U in Their Ground- and Core-Excited States.
- Assessment of scalar relativistic effects on halogen bonding and σ ‐hole properties
- Improving the predictive quality of time‐dependent density functional theory calculations of the X‐ray emission spectroscopy of organic molecules
- Ab Initio Extended Hartree-Fock Plus Dispersion Method Applied to Dimers with Hundreds of Atoms.
- Analytic energy gradients and Hessians of exact two-component relativistic methods: Efficient implementation and extensive applications.
- Xechalcogen aerogen bond. Effect of substituents and size of chalcogen atom.
- Competition between Intra and Intermolecular Triel Bonds. Complexes between Naphthalene Derivatives and Neutral or Anionic Lewis Bases
- DFT meets the segmented polarization consistent basis sets: Performances in the computation of molecular structures, rotational and vibrational spectroscopic properties
- Fast evaluation of two-center integrals over Gaussian charge distributions and Gaussian orbitals with general interaction kernels.
- TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo.
- PyBERTHART: A relativistic real-time four-component TDDFT implementation using prototyping techniques based on Python.
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