Danny Yeager
- Courses2
- Reviews2
- School: Texas A&M University
- Campus: College Station
- Department: Chemistry
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- Phone: Join to see
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Location:
College Station, TX - Dates at Texas A&M University: June 2009 - August 2011
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Biography
Texas A&M University College Station - Chemistry
Experience
Department of Chemistry - Texas A&M University
Professor
Danny worked at Department of Chemistry - Texas A&M University as a Professor
Texas A&M University
Professors
Chemistry Professor specializing in theoretical chemistry.
Indian Institute of Tecnology
Visiting Professor
Danny worked at Indian Institute of Tecnology as a Visiting Professor
Education
California Institute of Technology
Doctor of Philosophy (PhD)
Theoretical Chemistry
University of Iowa
Bachelor of Science (BS) and BA
Chemistry, Physics and Mathematics
University of Chicago
Post doctorate
Theoretical Chemistry
Publications
Modification of optimal complete active space choices for the multiconfigurational spin-tensor electron propagator method for ionization potentials
International Journal of Quantum Chemistry
The multiconfigurational spin tensor electron propagator (MCSTEP) method was developed as an implementation of electron propagator/single particle Green's function methods. MCSTEP was specifically designed for open-shell and highly correlated (nondynamically correlated) initial states. Ionization or electron attachment is always from a state of pure spin symmetry to a state of pure spin symmetry even if the initial state is open shell. MCSTEP can be used as well for molecules with initial states that can be accurately described by a single determinant-based theory. The initial state that is used in MCSTEP is typically a small complete active space (CAS) multiconfigurational self-consistent field (MCSCF) state. We previously examined different small CAS choices for MCSTEP initial states and have developed a generally workable scheme. This article further examines some different ways to choose the CAS for MCSTEP. With several logical CAS choices, we have calculated the low-lying vertical MCSTEP ionization potentials (IPs) of C2, N2, linear H2O, O2, CH2, and NH2, comparing them with large multireference configuration interaction (MRCI) calculations. We conclude that generally a small modification and extension of our previous schemes for choosing the MCSTEP CAS gives IPs that most effectively mimics the results of large scale MRCI IPs in general.
