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Edward Valeev
Assistant Professor, Virginia Tech
Research Interests

     MP2-R12 methods

Representative Publications

``Anchoring the Water Dimer Potential Energy Surface with Explicitly Correlated Computations and Focal Point Analyses,'' G. S. Tschumper, M. L. Leininger, B. C. Hoffman, E. F. Valeev, H. F. Schaefer, and M. Quack, J. Chem. Phys. 116, 690-701 (2002) (doi: 10.1063/1.1408302)

``Perturbative Correction for the Basis Set Incompleteness Error of Complete-active-space Self-consistent Field,'' L. Kong and E. F. Valeev, J. Chem. Phys. 133, 174126 (2010) (doi: 10.1063/1.3499600)

``Universal Perturbative Explicitly Correlated Basis Set Incompleteness Correction,'' M. Torheyden and E. F. Valeev, J. Chem. Phys. 131, 171103 (2009) (doi: 10.1063/1.3254836)

``Combining Explicitly Correlated R12 and Gaussian Geminal Electronic Structure Theories,'' E. F. Valeev, J. Chem. Phys. 125, 244106 (2006) (doi: 10.1063/1.2403852)

``CVRQD Ab Initio Ground-state Adiabatic Potential Energy Surfaces for the Water Molecule,'' P. Barletta, S. V. Shirin, N. F. Zobov, O. L. Polyansky, J. Tennyson, E. F. Valeev, and A. G. Csaszar, J. Chem. Phys. 125, 204307 (2006) (doi: 10.1063/1.2378766)

``Computation of Precise Two-electron Correlation Energies with Imprecise Hartree-Fock Orbitals,'' E. F. Valeev, Chem. Phys. Lett. 418, 333-336 (2006) (doi: 10.1016/j.cplett.2005.10.099)

``Evaluation of Two-electron Integrals for Explicit R12 Theories,'' E. F. Valeev and H. F. Schaefer, J. Chem. Phys. 113, 3990-3995 (2000)

``Is F3+ Viable? A High-level Ab Initio Comparison of F3+ and Cl3+,'' E. F. Valeev, H. F. Botee, and H. F. Schaefer, J. Chem. Phys. 109, 1772-1780 (1998)

``Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability,'' R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov, R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. Schaefer, K. Patkowski, R. A. King, E. F. Valeev, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Theory Comput. 13, 3185-3197 (2017) (doi: 10.1021/acs.jctc.7b00174)

``PSI4: An Open-Source Ab Initio Electronic Structure Program,'' J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein, F. A. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke, M. L. Abrams, N. J. Russ, M. L. Leininger, C. L. Janssen, E. T. Seidl, W. D. Allen, H. F. Schaefer, R. A. King, E. F. Valeev, C. D. Sherrill, and T. D. Crawford, WIREs Comput. Mol. Sci. 2, 556-565 (2012) (doi: 10.1002/wcms.93)

``PSI3: An Open-Source Ab Initio Electronic Structure Package,'' T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King, M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny, and W. D. Allen, J. Comput. Chem. 28, 1610-1616 (2007) (doi: 10.1002/jcc.20573)

``A Comparison of One-Particle Basis Set Completeness, Higher-Order Electron Correlation, Relativistic Effects, And Adiabatic Corrections for Spectroscopic Constants of BH, CH+, and NH,'' B. Temelso, E. F. Valeev, and C. D. Sherrill, J. Phys. Chem. A 108, 3068-3075 (2004) (doi: 10.1021/jp036933+)

``The Electron and Nuclear Orbitals Model: Current Challenges and Future Prospects,'' A. D. Bochevarov, E. F. Valeev, and C. D. Sherrill, Mol. Phys. 102, 111-123 (2004) (doi: 10.1080/00268970410001668525)

``On the Accuracy Limits of Orbital Expansion Methods: Explicit Effects of K-functions On Atomic and Molecular Energies,'' E. F. Valeev, W. D. Allen, R. Hernandez, C. D. Sherrill, and H. F. Schaefer, J. Chem. Phys. 118, 8594-8610 (2003) (doi: 10.1063/1.1566744)

``The Diagonal Born-Oppenheimer Correction Beyond The Hartree-Fock Approximation,'' E. F. Valeev and C. D. Sherrill, J. Chem. Phys. 118, 3921-3927 (2003) (doi: 10.1063/1.1540626)

``Estimates of the Ab Initio Limit for π-π Interactions: The Benzene Dimer,'' M. O. Sinnokrot, E. F. Valeev, and C. D. Sherrill, J. Am. Chem. Soc. 124, 10887-10893 (2002) (doi: 10.1021/ja025896h)

``The Equilibrium Geometry, Harmonic Vibrational Frequencies, and Estimated Ab Initio Limit for the Barrier To Planarity of the Ethylene Radical Cation,'' M. L. Abrams, E. F. Valeev, C. D. Sherrill, and T. D. Crawford, J. Phys. Chem. A 106, 2671-2675 (2002) (doi: 10.1021/jp0134143)

``SparseMaps-A Systematic Infrastructure for Reduced-scaling Electronic Structure Methods. IV. Linear-scaling Second-order Explicitly Correlated Energy with Pair Natural Orbitals,'' F. Pavosevic, P. Pinski, C. Riplinger, F. Neese, and E. F. Valeev, J. Chem. Phys. 144, 144109 (2016) (doi: 10.1063/1.4945444)

``Anatomy of Molecular Properties Evaluated with Explicitly Correlated Electronic Wave Functions,'' J. Zhang, J. A. Calvin, and E. F. Valeev, Mol. Phys. 114, 2894-2909 (2016) (doi: 10.1080/00268976.2016.1200754)

``Explicitly Correlated R12/F12 Methods for Electronic Structure,'' L. Kong, F. A. Bischoff, and E. F. Valeev, Chem. Rev. 112, 75-107 (2012) (doi: 10.1021/cr200204r)

``Explicitly Correlated Combined Coupled-cluster and Perturbation Methods,'' T. Shiozaki, E. F. Valeev, and S. Hirata, J. Chem. Phys. 131, 044118 (2009) (doi: 10.1063/1.3193463)

``Variational Formulation of Perturbative Explicitly-Correlated Coupled-Cluster Methods,'' M. Torheyden and E. F. Valeev, Phys. Chem. Chem. Phys. 10, 3410 (2008) (doi: 10.1039/b803620a)

``R12 Methods in Explicitly Correlated Molecular Electronic Structure Theory,'' W. Klopper, F. R. Manby, S. Ten-no, and E. F. Valeev, Int. Rev. Phys. Chem. 25, 427-468 (2006) (doi: 10.1080/01442350600799921)

``Second-order Møller-Plesset Theory with Linear R12 Terms (MP2-R12) Revisited: Auxiliary Basis Set Method and Massively Parallel Implementation,'' E. F. Valeev and C. L. Janssen, J. Chem. Phys. 121, 1214-1227 (2004)

``Improving On the Resolution of the Identity in Linear R12 Ab Initio Theories,'' E. F. Valeev, Chem. Phys. Lett. 395, 190-195 (2004) (doi: 10.1016/j.cplett.2004.07.061)

``The Not-so-peculiar Case of Calcium Oxide: A Weakness in Atomic Natural Orbital Basis Sets for Calcium,'' S. S. Wesolowski, E. F. Valeev, R. A. King, V. Baranovski, and H. F. Schaefer, Mol. Phys. 98, 1227-1231 (2000)

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Georgia Institute of Technology
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