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Dodi Heryadi, Ph.D.

Affiliations: 
2000 Texas A & M University, College Station, TX, United States 
Area:
Theoretical Chemistry
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"Dodi Heryadi"
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Danny Lee Yeager grad student 2000 Texas A & M
 (The applications and development of multiconfigurational electron propagator methods to the study of molecular properties.)

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Publications

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Heryadi D, Mahalakshmi S, Yeager DL. (2002) 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) Chemical Physics Letters. 351: 92-98
Heryadi D, Yeager DL. (2001) Electron propagator method with a multiconfigurational second-order perturbation theory wave function as the initial state in the fermion operator block Journal of Chemical Physics. 114: 5124-5136
Heryadi D, Yeager DL. (2000) Resolving the controversy over the second ionization potential of the nitrate free radical NO3 Journal of Chemical Physics. 112: 4572-4578
McKellar AJ, Heryadi D, Yeager DL. (1998) Balanced complete active space choices with the multiconfigurational spin tensor electron propagator method: The vertical ionization potentials of NH2 International Journal of Quantum Chemistry. 70: 729-736
McKellar AJ, Heryadi D, Yeager DL, et al. (1998) Complete basis set limit ionization potentials of O3 and NO2 using the multiconfigurational spin tensor electron propagator method (MCSTEP) Chemical Physics. 238: 1-9
Heryadi D, Jones CT, Yeager DL. (1997) A small optimal Complete Active Space (CAS) for Multiconfigurational Spin Tensor Electron Propagator method (MCSTEP) ionization potentials: Application to methane, acetylene, ethylene, and ethane Journal of Chemical Physics. 107: 5088-5093
Zakrzewski VG, Ortiz JV, Nichols JA, et al. (1996) Comparison of perturbative and multiconfigurational electron propagator methods International Journal of Quantum Chemistry. 60: 29-36
Heryadi D, Yeager DL, Golab JT, et al. (1995) Multiconfigurational spin tensor electron propagator vertical ionization potentials for O2: Comparison to some other forefront methods using the same basis sets and geometries The Journal of Chemical Physics. 102: 9444-9445
Heryadi D, Yeager DL, Golab JT, et al. (1995) The multiconfigurational spin tensor electron propagator method (MCSTEP): Comparison with extended Koopmans' theorem results Theoretica Chimica Acta. 90: 273-290
Nichols JA, Heryadi D, Yeager DL, et al. (1994) Ionization potentials of CH2: A comparison of the multiconfigurational spin tensor electron propagator method with benchmark full configuration interaction and large scale multireference configuration interaction calculations The Journal of Chemical Physics. 100: 2947-2952
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