A small optimal complete active space (CAS) for multiconfigurational spin tensor electron propagator method (MCSTEP) ionization potentials: Application to methane, acetylene, ethylene, and ethane

Dodi Heryadi; Christopher T. Jones; Danny L. Yeager

doi:10.1063/1.474871

A small optimal complete active space (CAS) for multiconfigurational spin tensor electron propagator method (MCSTEP) ionization potentials: Application to methane, acetylene, ethylene, and ethane

The Journal of Chemical Physics ◽

10.1063/1.474871 ◽

1997 ◽

Vol 107 (13) ◽

pp. 5088-5093 ◽

Cited By ~ 17

Author(s):

Dodi Heryadi ◽

Christopher T. Jones ◽

Danny L. Yeager

Keyword(s):

Ionization Potentials ◽

Spin Tensor ◽

Complete Active Space ◽

Active Space ◽

Electron Propagator ◽

Propagator Method

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Modification of optimal complete active space choices for the multiconfigurational spin-tensor electron propagator method for ionization potentials

International Journal of Quantum Chemistry ◽

10.1002/qua.21167 ◽

2006 ◽

Vol 107 (3) ◽

pp. 694-702 ◽

Cited By ~ 9

Author(s):

Rajiv Saha ◽

Dongxia Ma ◽

Danny L. Yeager

Keyword(s):

Ionization Potentials ◽

Spin Tensor ◽

Complete Active Space ◽

Active Space ◽

Electron Propagator ◽

Propagator Method

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Balanced complete active space choices with the multiconfigurational spin tensor electron propagator method: The vertical ionization potentials of NH2

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1998)70:4/5<729::aid-qua18>3.0.co;2-x ◽

1998 ◽

Vol 70 (4-5) ◽

pp. 729-736 ◽

Cited By ~ 10

Author(s):

Alexander J. McKellar ◽

Dodi Heryadi ◽

Danny L. Yeager

Keyword(s):

Ionization Potentials ◽

Spin Tensor ◽

Complete Active Space ◽

Active Space ◽

Electron Propagator ◽

Propagator Method ◽

Vertical Ionization Potentials

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Complete basis set limit ionization potentials of O3 and NO2 using the multiconfigurational spin tensor electron propagator method (MCSTEP)

Chemical Physics ◽

10.1016/s0301-0104(98)00286-9 ◽

1998 ◽

Vol 238 (1) ◽

pp. 1-9 ◽

Cited By ~ 28

Author(s):

Alexander J. McKellar ◽

Dodi Heryadi ◽

Danny L. Yeager ◽

Jeffrey A. Nichols

Keyword(s):

Ionization Potentials ◽

Basis Set ◽

Spin Tensor ◽

Electron Propagator ◽

Complete Basis ◽

Propagator Method ◽

Complete Basis Set ◽

Complete Basis Set Limit

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Low-Lying Ionization Potentials of B3N and Photodetachment Energies of B3N- Using the Multiconfigurational Spin Tensor Electron Propagator Method

Fundamental World of Quantum Chemistry ◽

10.1007/978-94-017-0448-9_23 ◽

2004 ◽

pp. 547-561 ◽

Cited By ~ 5

Author(s):

S. Mahalakshmi ◽

Danny L. Yeager

Keyword(s):

Ionization Potentials ◽

Spin Tensor ◽

Electron Propagator ◽

Propagator Method

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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

Molecular Physics ◽

10.1080/00268970210162853 ◽

2003 ◽

Vol 101 (1-2) ◽

pp. 165-174 ◽

Cited By ~ 6

Author(s):

S. MAHALAKSHMI ◽

DANNY L. YEAGER

Keyword(s):

Ionization Potentials ◽

Spin Tensor ◽

Electron Propagator ◽

Propagator Method

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The multiconfigurational spin‐tensor electron propagator method for determining vertical principal and shake‐up ionization potentials for open shell and highly correlated atoms and molecules

The Journal of Chemical Physics ◽

10.1063/1.453081 ◽

1987 ◽

Vol 87 (5) ◽

pp. 2925-2944 ◽

Cited By ~ 74

Author(s):

Joseph T. Golab ◽

Danny L. Yeager

Keyword(s):

Open Shell ◽

Ionization Potentials ◽

Spin Tensor ◽

Atoms And Molecules ◽

Electron Propagator ◽

Propagator Method ◽

Highly Correlated

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The ionization potentials of NH2: The multiconfigurational spin‐tensor electron propagator method (MCSTEP) applied to a polyatomic open‐shell radical

The Journal of Chemical Physics ◽

10.1063/1.454037 ◽

1988 ◽

Vol 88 (4) ◽

pp. 2572-2581 ◽

Cited By ~ 29

Author(s):

Richard L. Graham ◽

Joseph T. Golab ◽

Danny L. Yeager

Keyword(s):

Open Shell ◽

Ionization Potentials ◽

Spin Tensor ◽

Electron Propagator ◽

Propagator Method

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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 ◽

10.1063/1.466437 ◽

1994 ◽

Vol 100 (4) ◽

pp. 2947-2952 ◽

Cited By ~ 23

Author(s):

Jeffrey A. Nichols ◽

Dodi Heryadi ◽

Danny L. Yeager ◽

Joseph T. Golab

Keyword(s):

Configuration Interaction ◽

Large Scale ◽

Ionization Potentials ◽

Spin Tensor ◽

Full Configuration Interaction ◽

Electron Propagator ◽

Propagator Method ◽

Configuration Interaction Calculations

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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 ◽

10.1002/qua.21427 ◽

2007 ◽

Vol 108 (1) ◽

pp. 100-111 ◽

Cited By ~ 6

Author(s):

Dongxia Ma ◽

Danny L. Yeager

Keyword(s):

Ionization Potentials ◽

Spin Tensor ◽

Electron Propagator ◽

Propagator Method ◽

Vertical Ionization Potentials

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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 ◽

10.1002/qua.21604 ◽

2008 ◽

Vol 108 (6) ◽

pp. 1130-1136 ◽

Cited By ~ 7

Author(s):

Dongxia Ma ◽

Danny L. Yeager

Keyword(s):

Ionization Potentials ◽

Spin Tensor ◽

Electron Propagator ◽

Propagator Method ◽

Vertical Ionization Potentials

Download Full-text