Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Benchmarking Correlation-Consistent Basis Sets for Frequency-Dependent Polarizabilities with Multiresolution Analysis

Journal Article · · Journal of Chemical Theory and Computation
 [1];  [2];  [2]
  1. Stony Brook Univ., NY (United States); Stony Brook University
  2. Stony Brook Univ., NY (United States)
+ Show Author Affiliations
This paper presents the first converged frequency-dependent HF polarizability results for general molecules, on a set of 89 closed-shell atoms and molecules. The solver employs multiresolution analysis (MRA) in a multiwavelet basis to compute both ground and response states to a guaranteed precision, which are validated against independent numerical grid calculations on atoms and linear molecules. The MRA ground-state energies and response properties are used to evaluate results in correlation-consistent basis sets up to 5Z augmented with either single or double diffuse functions and core-polarization functions. Systematic trends are revealed through consideration of chemical composition as well as the use of machine learning to cluster convergence trends, the latter suggesting the possibility of learning and correcting basis-set error.
Research Organization:
Stony Brook Univ., NY (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
Grant/Contract Number:
SC0022327
OSTI ID:
2394601
Journal Information:
Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 12 Vol. 20; ISSN 1549-9618
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (29)

Basis‐Set Quality and Basis‐Set Bias in Molecular Property Calculations journal September 2011
Gaussian basis sets for molecular applications journal October 2012
Atomic orbital basis sets: Atomic orbital basis sets journal October 2012
The Dalton quantum chemistry program system: The Dalton program
  • Aidas, Kestutis; Angeli, Celestino; Bak, Keld L.
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 3 https://doi.org/10.1002/wcms.1172
journal September 2013
Adaptive Solution of Partial Differential Equations in Multiwavelet Bases journal October 2002
Static Polarizabilities at the Basis Set Limit: A Benchmark of 124 Species journal June 2020
MRChem Multiresolution Analysis Code for Molecular Electronic Structure Calculations: Performance and Scaling Properties journal November 2022
Quantifying Intramolecular Basis Set Superposition Errors journal August 2023
The Elephant in the Room of Density Functional Theory Calculations journal March 2017
Benchmarking Quantum Chemical Methods for the Calculation of Molecular Dipole Moments and Polarizabilities journal May 2014
Multiresolution quantum chemistry in multiwavelet bases: excited states from time-dependent Hartree–Fock and density functional theory via linear response journal January 2015
Numerically accurate linear response-properties in the configuration-interaction singles (CIS) approximation journal January 2015
Real-space numerical grid methods in quantum chemistry journal January 2015
Magnetic properties with multiwavelets and DFT: the complete basis set limit achieved journal January 2016
How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry journal January 2018
On the density matrix based approach to time-dependent density functional response theory journal April 2001
Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited journal December 2002
Multiresolution quantum chemistry in multiwavelet bases: Analytic derivatives for Hartree–Fock and density functional theory journal August 2004
Multiresolution quantum chemistry: Basic theory and initial applications journal December 2004
Basis set limit Hartree–Fock and density functional theory response property evaluation by multiresolution multiwavelet basis journal July 2008
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal January 1989
Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties journal February 1994
Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon journal September 1995
NWChem: Past, present, and future journal May 2020
Many recent density functionals are numerically ill-behaved journal November 2022
Multiresolution quantum chemistry in multiwavelet bases: time-dependent density functional theory with asymptotically corrected potentials in local density and generalized gradient approximations journal January 2005
Hartree-Fock limit values of multipole moments, polarizabilities, and hyperpolarizabilities for atoms and diatomic molecules journal February 2015
A Class of Bases in $L^2$ for the Sparse Representation of Integral Operators journal January 1993
MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation journal January 2016

Similar Records

Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16-18 elements
Journal Article · Sun Nov 30 23:00:00 EST 2003 · Journal of Chemical Physics · OSTI ID:15011249
Multiresolution quantum chemistry in multiwavelet bases: excited states from time-dependent Hartree–Fock and density functional theory via linear response
Journal Article · Tue Feb 24 23:00:00 EST 2015 · Physical Chemistry Chemical Physics. PCCP · OSTI ID:1265805
A new implementation of dynamic polarizability evaluation using a multi-resolution multi-wavelet basis set
Journal Article · Wed Feb 29 23:00:00 EST 2012 · Journal of Physics. Conference Series (Online) · OSTI ID:1567295

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Basis sets
Cluster chemistry
Energy
Molecules
Polarizability