| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5374262 | Chemical Physics | 2012 | 12 Pages |
Abstract
⺠We has been implemented LR-TD-DFT in the pseudopotential wavelet-based program. ⺠We have compared the results against all-electron Gaussian-type program. ⺠Orbital energies converges significantly faster for BigDFT than for deMon2k. ⺠We report the X-ray crystal structure of the small organic molecule flugi6. ⺠Measured and calculated absorption spectrum of flugi6 is also reported.
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Chemistry
Physical and Theoretical Chemistry
Authors
Bhaarathi Natarajan, Luigi Genovese, Mark E. Casida, Thierry Deutsch, Olga N. Burchak, Christian Philouze, Maxim Y. Balakirev,