130. K.B. Bravaya, D. Zuev, E. Epifanovsky, and A.I. Krylov
Complex-scaled equation-of-motion coupled-cluster method with single and double substitutions for autoionizing excited states: Theory, implementation, and examples
J. Chem. Phys., submitted (2013) Abstract  PDF Supporting info

129. D. Ghosh, D. Kosenkov, V. Vanovschi, J. Flick, I. Kaliman, Y. Shao, A.T.B. Gilbert, A.I. Krylov, and L.V. Slipchenko
Effective Fragment Potential method in Q-Chem: A guide for users and developers
J. Comp. Chem., in press (2013) Abstract  PDF Supporting info

128. S. Gozem, A.I. Krylov, and M. Olivucci
Conical intersection and potential energy surface features of a model retinal chromophore: Comparison of EOM-CC and multireference methods
J. Chem. Theor. Comp 9, in press (2013) Abstract  PDF Supporting info

125. A.I. Krylov and P.M.W. Gill
Q-Chem: An engine for innovation
WIREs Comput. Mol. Sci., in press (2012) Abstract  PDF 

122. T. Kus and A. I. Krylov
De-perturbative corrections for charge-stabilized double ionization potential equation-of-motion coupled-cluster method
J. Chem. Phys. 136, 244109 (2012) Abstract  PDF 

121. Y.A. Bernard, Y. Shao, and A.I. Krylov
General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks
J. Chem. Phys. 136, 204103 (2012) Abstract  PDF Supporting info

120. D. Ghosh, A. Roy, R. Seidel, B. Winter, S.E. Bradforth, and A.I. Krylov
First-principle protocol for calculating ionization energies and redox potentials of solvated molecules and ions: Theory and application to aqueous phenol and phenolate
J. Phys. Chem. B 116, 7269 – 7280 (2012) Abstract  PDF Supporting info

107. T. Kus and A. I. Krylov
Using the charge stabilization technique in the double ionization potential equation-of-motion calculations with dianion references
J. Chem. Phys. 135, 084109 (2011) Abstract  PDF Supporting info

86. A. Landau, K. Khistyaev, S. Dolgikh, and A.I. Krylov
Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism
J. Chem. Phys. 132, 014109 (2010) Abstract  PDF 

85. C.M. Oana and A.I. Krylov
Cross sections and photoelectron angular distributions in photodetachment from negative ions using equation-of-motion coupled-cluster Dyson orbitals
J. Chem. Phys. 131, 124114 (2009) Abstract  PDF 

84. P.U. Manohar, J.F. Stanton, and A.I. Krylov
Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation, and examples
J. Chem. Phys. 131, 114112 (2009) Abstract  PDF 

76. A.A. Golubeva, P.A. Pieniazek, and A.I. Krylov
A new electronic structure method for doublet states: configuration interaction in the space of ionized 1h and 2h1p determinants
J. Chem. Phys. 130, 124113 (2009) Abstract  PDF Supporting info

73. D. Casanova, L.V. Slipchenko, A.I. Krylov, and M. Head-Gordon
Double spin-flip approach within equation-of-motion coupled cluster and conguration interaction formalisms: Theory, implementation and examples
J. Chem. Phys.  130, 044103 (2009) Abstract  PDF 

70. P.U. Manohar and A.I. Krylov
A non-iterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions
J. Chem. Phys. 129, 194105 (2008) Abstract  PDF 

67. P.A. Pieniazek, S.E. Bradforth, and A.I. Krylov
Charge localization and Jahn-Teller distortions in the benzene dimer cation
J. Chem. Phys. 129, 074104 (2008) Abstract  PDF 

62. A. I. Krylov
Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: The hitchhiker's guide to Fock space
Ann. Rev. Phys. Chem. 59, 433 – 462 (2008) Abstract  Full text 

59. C.M. Oana and A.I. Krylov
Dyson orbitals for ionization from the ground and electronically excited states within equation-of-motion coupled-cluster formalism: Theory, implementation, and examples
J. Chem. Phys. 127, 234106 (2007) Abstract  PDF (873 kB) 

58. A.A. Golubeva, A.V. Nemukhin, S.J. Klippenstein, L.B. Harding, and A.I. Krylov
Performance of the spin-flip and multi-reference methods for bond-breaking in hydrocarbons: A benchmark study
J. Phys. Chem. A 111, 13264 – 13271 (2007) Abstract  PDF (162 kB) 

57. P. A. Pieniazek, S. A. Arnstein, S. E. Bradforth, A. I. Krylov, and C. D. Sherrill
Benchmark full configuration interaction and EOM-IP-CCSD results for prototypical charge transfer systems: Noncovalent ionized dimers
J. Chem. Phys. 127, 164110 (2007) Abstract  PDF (1542 kB) 

55. E. Epifanovsky and A. I. Krylov
Direct location of the minimum point on intersection seams of potential energy surfaces with equation-of-motion coupled-cluster methods
Mol. Phys. 105, 2515 – 2525 (2007) Abstract  PDF (240 kB) 

48. Y. Shao, L. F. Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. Brown, A. T. B. Gilbert, L. V. Slipchenko, S. V. Levchenko, D. P. O'Neil, R. A. Distasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Bird, H. Daschel, R. J. Doerksen, A. Drew, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. S. Kedziora, R. Z. Khalliulin, P. Klunziger, A. M. Lee, W. Z. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Herhe, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, and M. Head-Gordon
Advances in methods and algorithms in a modern quantum chemistry program package
Phys. Chem. Chem. Phys. 8, 3172 – 3191 (2006) Abstract  PDF (863 kB) 

43. L.V. Slipchenko and A.I. Krylov
Efficient strategies for accurate calculations of electronic excitation and ionization energies: Theory and application to the dehydro-meta-xylylene anion
J. Phys. Chem. A 110, 291 – 298 (2006) Abstract  PDF (150 kB) 

42. L. V. Slipchenko and A. I. Krylov
Spin-conserving and spin-flipping equation-of-motion coupled-cluster method with triple excitations
J. Chem. Phys. 123, 84107 (2005) Abstract  PDF (173 kB) 

39. A. I. Krylov
The spin-flip equation-of-motion coupled-cluster electronic structure method for a description of excited states, bond-breaking, diradicals, and triradicals
Acc. Chem. Res. 39, 83 – 91 (2006) Abstract  PDF (246 kB) 

38. S. V. Levchenko, T. Wang, and A. I. Krylov
Analytic gradients for the spin-conserving and spin-flipping equation-of-motion coupled-cluster models with single and double substitutions
J. Chem. Phys. 122, 224106 (2005) Abstract  PDF (146 kB) 

34. S. V. Levchenko and A. I. Krylov
Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene
J. Chem. Phys. 120, 175 – 185 (2004) Abstract  PDF (195 kB) 

31. J. S. Sears, C. D. Sherrill, and A. I. Krylov
A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions?
J. Chem. Phys. 118, 9084 – 9094 (2003) Abstract  PDF (150 kB) 

28. Y. Shao, M. Head-Gordon, and A. I. Krylov
The spin-flip approach within time-dependent density functional theory: Theory and applications to diradicals
J. Chem. Phys. 118, 4807 – 4818 (2003) Abstract  PDF (185 kB) 

27. A. I. Krylov, L. V. Slipchenko, and S. V. Levchenko
Breaking the curse of the non-dynamical correlation problem: The spin-flip method
ACS Symposium Series 958, 89 – 102 (2007) PDF (657 kB) 

26. L. V. Slipchenko and A. I. Krylov
Singlet-triplet gaps in diradicals by the spin-flip approach: A benchmark study
J. Chem. Phys. 117, 4694 – 4708 (2002) Abstract  PDF (237 kB) 

24. A. I. Krylov and C. D. Sherrill
Perturbative corrections to the equation-of-motion spin-flip SCF model: Application to bond-breaking and equilibrium properties of diradicals
J. Chem. Phys. 116, 3194 – 3203 (2002) Abstract  PDF (122 kB) 

23. A. I. Krylov
Spin-flip configuration interaction: An electronic structure model that is both variational and size-consistent
Chem. Phys. Lett. 350, 522 – 530 (2001) Abstract  PDF (148 kB) 

20. A. I. Krylov
Size-consistent wave functions for bond-breaking: The equation-of-motion spin-flip model
Chem. Phys. Lett. 338, 375 – 384 (2001) Abstract  PDF (114 kB) 

19. A. I. Krylov
Spin-contanination in coupled-cluster wavefunctions
J. Chem. Phys. 113, 6052 – 6062 (2000) Abstract  PDF (144 kB) 

18. A. I. Krylov, C. D. Sherrill, and M. Head-Gordon
Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models
J. Chem. Phys. 113, 6509 – 6527 (2000) Abstract  PDF (212 kB) 

17. J. Kong, C. A. White, A. I. Krylov, C. D. Sherrill, R. D. Adamson, T. R. Furlani, M. S. Lee, A. M. Lee, S. R. Gwaltney, T. R. Adams, C. Ochsenfeld, A. T. B. Gilbert, G. S. Kedziora, V. A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N. A. Besley, P. Maslen, J. P. Dombroski, H. Daschel, W. Zhang, P. P. Korambath, J. Baker, E. F. C. Bird, T. Van Voorhis, M. Oumi, S. Hirata, C.-P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B. G. Johnson, P. M. W. Gill, M. Head-Gordon, and J. A. Pople
Q-Chem 2.0: A high performance ab initio electronic structure program package
J. Comp. Chem. 21, 1532 – 1548 (2000) Abstract  PDF (283 kB) 

16. S. R. Gwaltney, C. D. Sherrill, M. Head-Gordon, and A. I. Krylov
Second order perturbation corrections to singles and doubles coupled-cluster methods: General theory and applications to the valence optimized doubles model
J. Chem. Phys. 113, 3548 – 3560 (2000) Abstract  PDF (173 kB)