Calculation of nonadiabatic couplings with restricted open-shell Kohn-Sham density-functional theory
- Salomon R. Billeter
- Daniel Egli
- 2006
- Journal of Chemical Physics
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Analytic second variational derivative of the exchange-correlation functional
- Daniel Egli
- Salomon R. Billeter
- 2004
- Physical Review B - CMMP