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

Main.EOMAndCC-LRMethodsForExcitedIonizedAndElectron-attachedStates History

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December 19, 2019, at 12:27 AM by 87.147.176.144 -
Changed lines 43-45 from:

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

to:

O. Christiansen, H. Koch, and P. Jørgensen, Response functions in the CC3 iterative triple excitation model, J. Chem. Phys. 103, 7429 (1995)

Changed line 48 from:

M. Kállay and J. Gauss, J. Chem. Phys. 121, 9257 (2004)\\

to:

M. Kállay and J. Gauss, Calculation of excited-state properties using general coupled-cluster and configuration-interaction models, J. Chem. Phys. 121, 9257 (2004)\\

December 19, 2019, at 12:24 AM by 87.147.176.144 -
Changed line 38 from:

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

to:

H. Koch, H.J.Aa. Jensen, P. Jørgensen and T. Helgaker, Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH+, CO, and H2O, J. Chem. Phys. 93, 3345 (1990)\\

December 19, 2019, at 12:22 AM by 87.147.176.144 -
Changed line 33 from:

H. Koch and P. Jørgensen, J. Chem. Phys. 93, 3333 (1990)

to:

H. Koch and P. Jørgensen, Coupled cluster response functions, J. Chem. Phys. 93, 3333 (1990)

December 19, 2019, at 12:21 AM by 87.147.176.144 -
Changed line 32 from:

H.J. Monkhorst, Int. J. Quant. Chem. Symp. 11, 421 (1977)\\

to:

H.J. Monkhorst, Calculation of properties with the coupled‐cluster method, Int. J. Quant. Chem. Symp. 11, 421-432 (1977)\\

December 19, 2019, at 12:18 AM by 87.147.176.144 -
Changed line 27 from:

O. Christiansen, C. Hättig, and P. Jørgensen, Int. J. Quantum Chem. 68, 1 (1998)\\

to:

O. Christiansen, C. Hättig, and P. Jørgensen, Response functions from Fourier component variational perturbation theory applied to a time‐averaged quasienergy, Int. J. Quantum Chem. 68, 1-52 (1998)\\

December 19, 2019, at 12:16 AM by 87.147.176.144 -
Changed line 19 from:

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

to:

J.F. Stanton, J. Gauss, N. Ishikawa, and M. Head-Gordon, A comparison of single reference methods for characterizing stationary points of excited state potential energy surfaces, J. Chem. Phys. 103, 4160 (1995)

December 19, 2019, at 12:14 AM by 87.147.176.144 -
Changed line 15 from:

M. Head-Gordon, R.J. Rico, M. Oumi, and T.J. Lee, A doubles correction to electronic excited states from configuration interaction in the space of single substitutions, Chem. Phys. Letters 219, 21-29 (1994)

to:

M. Head-Gordon, R.J. Rico, M. Oumi, and T.J. Lee, A doubles correction to electronic excited states from configuration interaction in the space of single substitutions, Chem. Phys. Letters 219, 21-29 (1994)

December 19, 2019, at 12:14 AM by 87.147.176.144 -
Changed line 15 from:

M. Head-Gordon, R.J. Rico, M. Oumi, and T.J. Lee, A doubles correction to electronic excited states from configuration interaction in the space of single substitutions, Chem. Phys. Letters 219, 21-29 (1994)

to:

M. Head-Gordon, R.J. Rico, M. Oumi, and T.J. Lee, A doubles correction to electronic excited states from configuration interaction in the space of single substitutions, Chem. Phys. Letters 219, 21-29 (1994)

December 19, 2019, at 12:14 AM by 87.147.176.144 -
Changed line 15 from:

M. Head-Gordon, R.J. Rico, M. Oumi, and T.J. Lee, Chem. Phys. Letters 219, 21 (1994)

to:

M. Head-Gordon, R.J. Rico, M. Oumi, and T.J. Lee, A doubles correction to electronic excited states from configuration interaction in the space of single substitutions, Chem. Phys. Letters 219, 21-29 (1994)

December 19, 2019, at 12:12 AM by 87.147.176.144 -
Changed line 10 from:

J.B. Foresman, M. Head-Gordon, J.A. Pople, and M.J. Frisch, J. Phys. Chem. 96, 135 (1992)\\

to:

J.B. Foresman, M. Head-Gordon, J.A. Pople, and M.J. Frisch, Toward a systematic molecular orbital theory for excited states, J. Phys. Chem. 96, 135-149 (1992)\\

December 19, 2019, at 12:12 AM by 87.147.176.144 -
Changed line 9 from:

S.M. Dancoff, Phys. Rev. 78, 382 (1950)\\

to:

S.M. Dancoff, Non-Adiabatic Meson Theory of Nuclear Forces, Phys. Rev. 78, 382 (1950)\\

February 22, 2019, at 12:00 PM by MEH -
Changed lines 9-12 from:

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)

to:

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)

Changed lines 15-16 from:

M. Head-Gordon, R.J. Rico, M. Oumi, and T.J. Lee, Chem. Phys. Letters 219, 21 (1994)

to:

M. Head-Gordon, R.J. Rico, M. Oumi, and T.J. Lee, Chem. Phys. Letters 219, 21 (1994)

Changed lines 19-21 from:

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

to:

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

Changed lines 27-29 from:

O. Christiansen, C. Hättig, and P. Jørgensen, Int. J. Quantum Chem. 68, 1 (1998)

to:

O. Christiansen, C. Hättig, and P. Jørgensen, Int. J. Quantum Chem. 68, 1 (1998)

Changed lines 32-35 from:

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

to:

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

Changed lines 38-40 from:

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

to:

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

Changed lines 43-45 from:

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

to:

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

Changed lines 48-50 from:

M. Kállay and J. Gauss, J. Chem. Phys. 121, 9257 (2004)

to:

M. Kállay and J. Gauss, J. Chem. Phys. 121, 9257 (2004)

Changed lines 53-55 from:

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

to:

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

Changed lines 61-63 from:

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

to:

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

Changed lines 66-70 from:

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

to:

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

Changed lines 73-75 from:

M. Kállay and J. Gauss, J. Chem. Phys. 121, 9257 (2004)

to:

M. Kállay and J. Gauss, J. Chem. Phys. 121, 9257 (2004)

Changed lines 81-85 from:

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)

to:

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)

Changed lines 88-91 from:

M. Kállay and J. Gauss, J. Chem. Phys. 121, 9257 (2004)

to:

M. Kállay and J. Gauss, J. Chem. Phys. 121, 9257 (2004)

Changed lines 97-99 from:

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

to:

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

Changed lines 102-104 from:

J.F. Stanton and J. Gauss, J. Chem. Phys. 111, 8785 (1999)

to:

J.F. Stanton and J. Gauss, J. Chem. Phys. 111, 8785 (1999)

Changed lines 107-109 from:

J.F. Stanton and J. Gauss, J. Chem. Phys.103, 1064 (1995)

to:

J.F. Stanton and J. Gauss, J. Chem. Phys.103, 1064 (1995)

Changed lines 112-114 from:

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

to:

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

Changed line 120 from:

M. Nooijen and R.J. Bartlett, J. Chem. Phys. 102, 3629 (1996)\\

to:

M. Nooijen and R.J. Bartlett, J. Chem. Phys. 102, 3629 (1996)\\

February 27, 2017, at 07:36 PM by 79.206.232.205 -
Changed lines 73-75 from:

M. Kállay and J. Gauss, J. Chem. Phys. 121, 9257 (2004)

to:

M. Kállay and J. Gauss, J. Chem. Phys. 121, 9257 (2004)

Changed line 88 from:

M. Kállay and J. Gauss, J. Chem. Phys. 121, 9257 (2004)\\

to:

M. Kállay and J. Gauss, J. Chem. Phys. 121, 9257 (2004)\\

February 27, 2017, at 07:30 PM by 79.206.232.205 -
Changed line 107 from:

J.F. Stanton and J. Gauss, J. Chem. Phys.103, 1064 (1995)\\

to:

J.F. Stanton and J. Gauss, J. Chem. Phys.103, 1064 (1995)\\

August 04, 2012, at 11:05 AM by 134.93.39.11 -
Deleted line 53:

@@\\

August 04, 2012, at 11:04 AM by 134.93.39.11 -
Changed lines 51-53 from:

CC-LR for Mk-MRCC theory
T.-C. Jagau and J. Gauss, J. Chem. Phys., accepted for publication\\

to:

CC-LR for Mk-MRCC theory

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

July 08, 2012, at 06:09 PM by 84.178.28.226 -
Changed line 53 from:

T.-C. Jagau and J. Gauss, J. Chem. Phys., submitted for publication\\

to:

T.-C. Jagau and J. Gauss, J. Chem. Phys., accepted for publication\\

March 03, 2012, at 05:55 PM by 79.192.255.166 -
Added lines 50-53:

CC-LR for Mk-MRCC theory
T.-C. Jagau and J. Gauss, J. Chem. Phys., submitted for publication\\

April 06, 2010, at 06:38 PM by 137.204.117.25 -
Changed line 32 from:

H.J. Monkhorst, Int. J. Quant. Chem. Symp. 11, 421 (1977)\\

to:

H.J. Monkhorst, Int. J. Quant. Chem. Symp. 11, 421 (1977)\\

April 06, 2010, at 06:36 PM by 137.204.117.25 -
Changed line 32 from:

H.J. Monkhorst, Int. J. Quant. Chem. Symp. 11, 421 (1977)\\

to:

H.J. Monkhorst, Int. J. Quant. Chem. Symp. 11, 421 (1977)\\

April 06, 2010, at 06:34 PM by 137.204.117.25 -
Changed line 10 from:

J.B. Foresman, M. Head-Gordon, J.A. Pople, and M.J. Frisch, J. Phys. Chem. 96, 135 (1992)\\

to:

J.B. Foresman, M. Head-Gordon, J.A. Pople, and M.J. Frisch, J. Phys. Chem. 96, 135 (1992)\\

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Page last modified on December 19, 2019, at 12:27 AM
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CFOUR is partially supported by the U.S. National Science Foundation.