Vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: the case of pyrrole and furan
Author:
Publisher
Elsevier BV
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Reference35 articles.
1. Improving harmonic vibrational frequencies calculations in density functional theory
2. A New Approach to Vibrational Analysis of Large Molecules by Density Functional Theory: Wavenumber-Linear Scaling Method
3. Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields
4. Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives
5. The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces
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