Professor of Chemistry. B. S., 1968, University of Iowa. Ph. D., 1975, California Institute of Technology. Research Associate, 1975-77, University of Chicago. Physical Chemistry. Theoretical development of methods for studies of atomic and molecular electronic states, electron-molecule scattering; reactive scattering

Atmospheric Chemistry/Spectroscopy and Dynamics/Theoretical Chemistry

Development of New Methods for Studying Electronic Structure and Ionization Cross Sections Theoretical Chemistry

"Linear response CC2 triplet excitation energies," Kasper Hald, Christof Hättig Danny L. Yeager and Poul Jørgensen, Chemical Physics Letters 328, 291-301 (2000). "An Electron Propagator Method with a Multiconfigurational Second-Order Perturbation Theory (CASPT2) Wavefunction as the Initial State in the Fermion Block," Dodi Heryadi and Danny L. Yeager, Journal of Chemical Physics, 114, 5124-5136 (2001). "The direct determination of the ionization potentials of CH and CH3 using the electron propagator method with a multiconfigurational second-order perturbation theory wavefunction as the initial state (EPCASPT2)," Dodi Heryadi, S. Mahalakshmi, and Danny L. Yeager, Chemical Physics Letters 351, 92-98 (2002). "The EPCASPT2 Method for Ionization Potentials," Danny L. Yeager, Dodi Heryadi and S. Mahalakshmi, Recent Research Developments in Chemical Physics 3, 96-126 (2002). "The determination of low-lying ionization potentials of BN, BN+ and B2N and photodetachment energies of BN-- and B2N-- using the multiconfigurational spin tensor electron propagator method," S. Mahalakshmi and Danny L. Yeager, Molecular Physics 101, 165-174 (2003). "The determination of low-lying ionization potentials of B3N and photodetachment energies of and B3N-- using the multiconfigurational spin tensor electron propagator method," S. Mahalakshmi and Danny L. Yeager, Fundamental World of Quantum Chemistry: A Tribute to Per-Olov Löwdin, Vol. III, Erkki J. Brändas and Eugene S. Kryachko, Editors; Kluwer Academic Publishers, Dordrecht, 2004, 547-561. "MCSTEP - A Multiconfigurational-Based Spin Adapted Electron Propagator Approach for Ionization Potentials and Electron Affinities," Electronic Encyclopedia of Computational Chemistry; Paul von Ragué Schleyer, Editor; John Wiley, 2004, http://www3.interscience.wiley.com/cgi-bin/mrwhome/104554772/HOME. "The trust-region self-consistent field method: Towards a blackbox optimization in Hartree-Fock and Kohn-Sham theories," Lea Thøgersen, Jeppe Olsen, Danny Yeager, Poul Jørgensen, Pawel Salek, Tryugve Helgaker, Journal of Chemical Physics, 121, 16-27 "Algebraic modifications to second quantization for non-Hermitian complex scaled hamiltonians with application to a quadratically convergent multiconfigurational self-consistent field method," Danny L Yeager and Manoj K Mishra, International Journal of Quantum Chemistry 104, 871-879 (2005). "The Multiconfigurational Spin-Tensor Electron Propagator Method (MCSTEP)," Danny L. Yeager, Advances in Quantum Chemistry 50, 289-313 (2005). "Modification of Optimal Complete Active Space Choices for the Multiconfigurational Spin-Tensor Electron Propagator Method (MCSTEP) for Ionization Potentials,"Rajiv Saha, Dongxia Ma and Danny L. Yeager, International Journal of Quantum Chemistry 107, 694-702 (2007). Dongxia Ma and Danny L. Yeager "Approximate MCSCF Optimization for Multiconfigurational Spin-Tensor Electron Propagator Method (MCSTEP): the Vertical Ionization Potentials of CO, HCN, HNC, H2CO and O3", International Journal of Quantum Chemistry, Wiley Interscience 108, 100 - 111 (2008). Dongxia Ma and Danny Yeager, "Equivalent Orbitals for Multiconfigurational Spin-Tensor Electron Propagator Method (MCSTEP): the Vertical Ionization Potentials of B, NO, CF and OF", International Journal of Quantum Chemistry, Wiley Interscience 108, 1130 - 1136 (2008). Kousik Samanta and Danny L. Yeager, "Investigation of 2P Be− shape resonances using a quadratically convergent complex multiconfigurational self-consistent field method", Journal of Physical Chemistry B 112, 16214-16219 (2008). Kousik Samanta and Danny L. Yeager, "Obtaining positions and widths of scattering resonances from complex multiconfigurational self-consistent field state using the M1 method", International Journal of Quantum Chemistry 110, 798-812 (2010). Kousik Samanta and Danny L. Yeager, "Complex multiconfigurational self-consistent field based methods to investigate electron-atom/molecule stattering resonances", Advances in Chemical Physics 150, 103-142 (2012). Song Bin Zhang and Danny L. Yeager, "Complex scaled multi-reference configuration interaction method to study Be and Be-like cations (B, C, N, O, Mg) Auger resonances 1s2s22p 1,3P0", Physical Review A 85, 0325151-3 (2012). Song Bin Zhang and Danny L. Yeager, "A complex scaled multi-reference configuration time-dependent Hartree-Fock method for studying resonant states", Molecular Physics 110, 663-667 (2012). Song Bin Zhang and Danny L. Yeager, "A complex scaled multi-reference configuration interaction method to study Li and Li-like cations (Be, B, C, N, O) Auger resonances 1s2s2 2S and 1s(2s2p 3P0) 2P0", Journal of Molecular Structure 1023, 96-100 (2012). Song Bin Zhang and Danny L. Yeager, "Inner shells do not cause grave difficulties in the resonance studies with the direct complex-coordinate method", Physical Review A 85, 054502-1-4 (2012). Liyuan Liang and Danny L. Yeager, " The 2s2 Feshbach resonance in He: complex scaled MCTDHF compared with complex scaled full-CI", Journal of Chemical Physics 140, 094305 (2014). Kousik Samanda and Danny L. Yeager, " The Effects of Higher Angular Momentum Functions on Shape Resonances", American Institute of Physics Conference Proceedings, (in press, 2014).