General derivative relations for anharmonic force fields (original) (raw)
Anharmonic force fields and thermodynamic functions using density functional theory
Daniel Boese
Molecular Physics, 2005
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Assessment of various density functionals and basis sets for the calculation of molecular anharmonic force fields
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Carl Ewig
Computer Physics Communications, 1994
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The anharmonic force field of ethylene, C2H4, by means of accurate ab initio calculations
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The Journal of Chemical Physics, 1995
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Investigation of the molecular force field with the help of parameter representation of force constants
Peter Pulay
Journal of Molecular Structure, 1969
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Update of the anharmonic force field parameters of the ozone molecule
Vladimir Tyuterev
Journal of Molecular Structure, 2002
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First-principles theories for anharmonic lattice vibrations
So Hirata
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Anharmonic Force Fields of Naphthalene-h 8 and Naphthalene-d 8
ELISABETTA CANE'
The Journal of Physical Chemistry A, 2007
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Quantum Derivative Fitting and Biomolecular Force Fields: Functional Form, Coupling Terms, Charge Flux, Nonbond Anharmonicity, and Individual Dihedral Potentials
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Steven Kirk
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Anharmonicity in anisotropic displacement parameters
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A systematic study of molecular vibrational anharmonicity and vibration—rotation interaction by self-consistent-field higher-derivative methods. Asymmetric top molecules
Allen Clabo
Chemical Physics, 1988
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ChemInform Abstract: SYSTEMATIC AB INITIO GRADIENT CALCULATION OF MOLECULAR GEOMETRIES, FORCE CONSTANTS, AND DIPOLE MOMENT DERIVATIVES
Geza Fogarasi
Chemischer Informationsdienst, 1979
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Higher analytic derivatives. I. A new implementation for the third derivative of theSCF energy
Susan Colwell
International Journal of Quantum Chemistry, 1991
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An ab initio study of the geometries, anharmonic force fields and fundamental vibration frequencies of cis- and trans-formic acid
Charles Bock
Journal of Molecular Spectroscopy, 1980
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New angles on standard force fields: towards a general approach for treating atomic-level
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Journal of Computational Chemistry, 1994
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Force Fields for Classical Molecular Dynamics
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Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene
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On the Assessment of Some New Meta-Hybrid and Generalized Gradient Approximation Functionals for Calculations of Anharmonic Vibrational Frequency Shifts in Hydrogen-Bonded Dimers
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Force constants and molecular potential functions in redundant coordinates
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Intrinsic anharmonicity in equations of state and thermodynamics of solids
Peter Dorogokupets
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Characterization of anharmonicities on complex potential energy surfaces: Perturbation theory and simulation
David Wales
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Analytic geometrical derivatives of second-order molecular properties from perturbation theory
Paolo Lazzeretti
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