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EOM And CC-LR Methods For Excited Ionized And Electron-attached States

I. Electronically excited states

a) configuration interaction singles (CIS) approaches

CIS, also known as Tamm-Dancoff approximation (TDA))
I. Tamm, J. Phys. USSR 9, 449 (1945)
S.M. Dancoff, Phys. Rev. 78, 382 (1950)
J.B. Foresman, M. Head-Gordon, J.A. Pople, and M.J. Frisch, J. Phys. Chem. 96, 135 (1992)

CIS plus a perturbative corrections for doubles (CIS(D))
M. Head-Gordon, R.J. Rico, M. Oumi, and T.J. Lee, Chem. Phys. Letters 219, 21 (1994)

CIS(D) gradients
J.F. Stanton, J. Gauss, N. Ishikawa, and M. Head-Gordon J. Chem. Phys. 103, 4160 (1995)

b) via coupled-cluster linear response (CC_LR) theory

review on CC response theory
O. Christiansen, C. Hättig, and P. Jørgensen, Int. J. Quantum Chem. 68, 1 (1998)

CC linear response theory
H.J. Monkhorst, Int. J. Quant. Chem. Symp. 11, 421 (1977)
H. Koch and P. Jørgensen, J. Chem. Phys. 93, 3333 (1990)

CCSD-LR
H. Koch, H.J.Aa. Jensen, P. Jørgensen and T. Helgaker, J. Chem. Phys. 93, 3345 (1990)

CC3-LR
O. Christiansen, H. Koch, and P. Jørgensen, J. Chem. Phys. 103, 7429 (1995)

CC-LR for general CC models
M. Kállay and J. Gauss, J. Chem. Phys. 121, 9257 (2004)

CC-LR for Mk-MRCC theory

T.-C. Jagau and J. Gauss, J. Chem. Phys. 137, 044116 (2012)

c) via an equation-of-motion coupled-cluster (EOM-CC) ansatz

EOM-CCSD
J.F. Stanton and R.J. Bartlett, J. Chem. Phys. 98, 7029 (1993)

EOM-CCSDT
K. Kowalski and P. Piecuch, J. Chem. Phys. 115, 643 (2001)
S.A. Kucharski, M. Wloch, M. Musial, and R.J. Bartlett, J. Chem. Phys. 115, 8263 (2001)
Y. Bomble, K.W. Sattelmeyer, J.F. Stanton, and J. Gauss, J. Chem. Phys. 121, 5236 (2004); present implementation within Cfour

EOM for general CC models
M. Kállay and J. Gauss, J. Chem. Phys. 121, 9257 (2004)

c) property calculations in CC-LR/EOM-CC

analytic gradients for EOM-CCSD/CCSD-LR
J.F. Stanton, J. Chem. Phys. 99, 8840 (1993) (theory)
J.F. Stanton and J. Gauss, J. Chem. Phys. 100, 4695 (1994) (implementation)
J.F. Stanton and J. Gauss, Theor. Chim. Acta 91, 267 (1995) (implementation)

analytic gradients for general EOM-CC/CC-LR
M. Kállay and J. Gauss, J. Chem. Phys. 121, 9257 (2004)

II. Ionized states

EOMIP-CCSD
J.F. Stanton and J. Gauss, J. Chem. Phys. 101, 8938 (1994)

EOMIP-CC3 and EOMIP-CCSDT-n
J.F. Stanton and J. Gauss, J. Chem. Phys. 111, 8785 (1999)

EOMIP-CCSD(2)
J.F. Stanton and J. Gauss, J. Chem. Phys.103, 1064 (1995)

analytic gradients for EOMIP-CCSD
J.F. Stanton and J. Gauss, J. Chem. Phys. 101, 8938 (1994)

III. Electron-attached states

EOMEA-CCSD
M. Nooijen and R.J. Bartlett, J. Chem. Phys. 102, 3629 (1996)

analytic gradients for EOMEA-CCSD
J.F. Stanton and J. Gauss, unpublished

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CFOUR is partially supported by the U.S. National Science Foundation.