Employing general fit-bases for construction of potential energy surfaces with an adaptive density-guided approach
Author:
Affiliation:
1. Department of Chemistry, Aarhus University, DK-8000 Aarhus C, Denmark
Funder
Danish Council for Independent research through a Sapere Aude III Grant
Lundbeckfonden
Danish e-Infrastructure Cooperation
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.5016259
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4. Automatic generation of force fields and property surfaces for use in variational vibrational calculations of anharmonic vibrational energies and zero-point vibrational averaged properties
5. MULTIMODE: A code to calculate rovibrational energies of polyatomic molecules
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