Assignment of vibrational states within configuration interaction calculations
Author:
Affiliation:
1. Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany
Funder
Deutsche Forschungsgemeinschaft
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/5.0009732
Reference49 articles.
1. Intermediate vibrational coordinate localization with harmonic coupling constraints
2. Reduced Basis Set Dependence in Anharmonic Frequency Calculations Involving Localized Coordinates
3. Efficient anharmonic vibrational spectroscopy for large molecules using local-mode coordinates
4. Tuning vibrational mode localization with frequency windowing
5. Hybrid Optimized and Localized Vibrational Coordinates
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