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: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2023-01-01
|
| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-022-35694-4 |
| Summary: | 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. |
|---|---|
| ISSN: | 2041-1723 |