Multiresolution Quantum Chemistry in Multiwavelet Bases: Analytic Derivatives for Hartree-Fock and Density Functional Theory
An efficient and accurate analytic gradient method is presented for Hartree-Fock and density functional calculations using multiresolution analysis in multiwavelet bases. The derivative is efficiently computed as an inner product between compressed forms of the density and the differentiated nuclear potential through the Hellmann-Feynman theorem. A smoothed nuclear potential is directly differentiated, and the smoothing parameter required for a given accuracy is empirically determined from calculations on six homonuclear diatomic molecules. The derivatives of N-2 molecule are shown using multiresolution calculation for various accuracies with comparison to correlation consistent Gaussian-type basis sets. The optimized geometries of several molecules are presented using Hartree-Fock and density functional theory. A highly precise Hartree-Fock optimization for the H2O molecule produced six digits for the geometric parameters. (C) 2004 American Institute of Physics.
- Research Organization:
- Pacific Northwest National Laboratory, Richland, WA (US), Environmental Molecular Sciences Laboratory (US)
- Sponsoring Organization:
- US Department of Energy (US)
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 15009862
- Journal Information:
- Journal of Chemical Physics, Vol. 121, Issue 7; Other Information: PBD: 15 Aug 2004
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ACCURACY
DENSITY FUNCTIONAL METHOD
NUCLEAR POTENTIAL
WAVE FUNCTIONS
DYNAMICS
HARTREE-FOCK METHOD
MOLECULES
WATER
ELECTRONIC STRUCTURE
ENVIRONMENTAL MOLECULAR SCIENCES LABORATORY
CORRELATED MOLECULAR CALCULATIONS
GAUSSIAN-BASIS SETS
ELECTRONIC-STRUCTURE
POLYATOMIC-MOLECULES
DIATOMIC MOLECULES
ENERGY QUANTITIES
FORCE CONSTANTS
WAVE-FUNCTIONS
GEOMETRIES