Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory
Time-dependent calculations are widely employed in simulating spectra. Here, the authors present a basis set truncation scheme to analyse and accelerate TDDFT calculations with negligible change in the resulting electronic spectra.
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2023-01-01
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| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-022-35694-4 |