Accurate Geometries of Large Molecules by Integration of the Pisa Composite Scheme and the Templating Synthon Approach
Author:
Affiliation:
1. Scuola Normale Superiore di Pisa, Piazza dei Cavalieri 7, 56126 Pisa, Italy
2. INSTM, via G. Giusti 9, 50121 Firenze, Italy
Funder
Gaussian
Publisher
American Chemical Society (ACS)
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.3c08382
Reference74 articles.
1. Accuracy and Interpretability: The Devil and the Holy Grail. New Routes across Old Boundaries in Computational Spectroscopy
2. Computational molecular spectroscopy
3. Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks
4. Efficient Parallel Implementation of the CCSD External Exchange Operator and the Perturbative Triples (T) Energy Calculation
5. Software design of ACES III with the super instruction architecture
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