Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr

1994/04/15 by Ansgar Schäfer, Christian Huber, Reinhart Ahlrichs · 38 citations
Chemistry · Physics and Astronomy · Medicine · #Radioactive element chemistry and processing #Advanced Chemical Physics Studies #Boron Compounds in Chemistry

paper · doi:10.1063/1.467146

Abstract

Contracted Gaussian basis sets of triple zeta valence (TZV) quality are presented for Li to Kr. The TZV bases are characterized by typically including a single contraction to describe inner shells and three basis functions for valence shells. All parameters—orbital exponents and contraction coefficients—have been determined by minimization of atomic self-consistent field ground state energies. Advantages and necessary modifications of TZV basis sets are discussed for simple test calculations of molecular energies and nuclear magnetic resonance (NMR) chemical shieldings in treatments with and without inclusion of electron correlation.

Citations

• Fully optimized contracted Gaussian basis sets for atoms Li to Kr

Cited by

• <i>ω</i>B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
• Platinum‐Catalysed Hydrofluorination of Alkynes at Room Temperature Promoted by a Fluoride Shuttle
• Excited-state methods based on state-averaged long-range CASSCF short-range DFT
• Control in the Rate-Determining Step Provides a Promising Strategy To Develop New Catalysts for CO₂ Hydrogenation: A Local Pair Natural Orbital Coupled Cluster Theory Study
• Toward Rational Design of 3d Transition Metal Catalysts for CO₂ Hydrogenation Based on Insights into Hydricity-Controlled Rate-Determining Steps
• Evaluation of Gas Solubility Prediction in Ionic Liquids using COSMOthermX
• Gradient‐driven molecule construction: An inverse approach applied to the design of small‐molecule fixating catalysts
• The many roles of solvent in homogeneous catalysis - The reductive amination showcase
• Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations
• Performance of modern density functional theory for the prediction of hyperfine structure: meta-GGA and double hybrid functionals
• Distinct Valence States of the [4Fe4S] Cluster Revealed in the Hydrogenase <i>Cr</i> HydA1
• A conserved acidic residue drives thyroxine synthesis within thyroglobulin and other protein precursors
• Routes to Cyclobutadiene and Cycloallyl Pt(II) Complexes: Dicationic Bis(Alkyne) Species as Intermediates
• Conformational Profile of Galactose‐α‐1,3‐Galactose (α‐Gal) and Structural Basis of Its Immunological Response
• Preserving fermionic statistics for single-particle approximations in microscopic quantum master equations
• Condensed‐Phase Quantum Chemistry
• A Two-Level Preconditioner for the CASSCF Linear-Response Equations
• Stepwise isotope editing of [FeFe]-hydrogenases exposes cofactor dynamics
• Enantioselective synthesis of bulky planar-chiral pillar[n]arenes through dynamic kinetic resolution
• Computational Study of the Ir-Catalyzed Formation of Allyl Carbamates from CO₂
• Localized-orbital locator (LOL) profiles of chemical bonding
• Extended <scp>tight‐binding</scp> quantum chemistry methods
• A Sobering Assessment of Small-Molecule Force Field Methods for Low\n Energy Conformer Predictions
• Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
• Experimental and Theoretical Study of the Formation of Noble Gas Monoxide Cations in the Gas Phase
• Cooperative Catalysis in Stereoselective <i>O</i>- and <i>N</i>-Glycosylations with Glycosyl Trichloroacetimidates Mediated by Singly Protonated Phenanthrolinium Salt and Trichloroacetamide
• Quantum Tunneling Fingerprints of Chirality-Induced Symmetry Preferences in Methyl Lactate Dimer
• Comparison of PGSE NMR and ESI-MS measurements on methylaluminoxane
• Isoselenourea‐Catalyzed Enantioselective Pyrazolo‐Heterocycle Synthesis Enabled by Self‐Correcting Amide and Ester Acylation
• A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
• A neural recommender system leveraging transfer learning for property prediction of ionic liquids
• TURBOMOLE: Modular program suite for <i>ab initio</i> quantum-chemical and condensed-matter simulations
• Software update: The <scp>ORCA</scp> program system—Version 5.0
• Supramolecular Binding Thermodynamics by Dispersion‐Corrected Density Functional Theory
• Copper, BDNF and Its N‐terminal Domain: Inorganic Features and Biological Perspectives
• Protonation/reduction dynamics at the [4Fe–4S] cluster of the hydrogen-forming cofactor in [FeFe]-hydrogenases
• Pentasilacyclopentadienide: A Hückel aromatic species at the border of resonance and equilibrium
• Structure of the most stable methylaluminoxane anion [(MeAlO) ₁₆ (Me ₃ Al) ₆ Me] ⁻ and its precursor

Related

• Fully optimized contracted Gaussian basis sets for atoms Li to Kr
• Relativistic quintuple-zeta basis sets for the s block
• BSSE‐correction scheme for consistent gaussian basis sets of double‐ and triple‐zeta valence with polarization quality for solid‐state calculations
• 6‐31G* basis set for third‐row atoms
• A complete basis set model chemistry. III. The complete basis set-quadratic configuration interaction family of methods