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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, %newwin% [[http://link.aip.org/link/?/jcp/103/7429 |J. Chem. Phys. 103, 7429 (1995)]]@@\\

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@@O. Christiansen, H. Koch, and P. Jørgensen, Response functions in the CC3 iterative triple excitation model, %newwin% [[https://doi.org/10.1063/1.470315 |J. Chem. Phys. 103, 7429 (1995)]]@@\\

Changed line 48 from:
@@M. Kállay and J. Gauss, %newwin% [[http://link.aip.org/link/?jcp/121/9257 |J. Chem. Phys. 121, 9257 (2004)]]@@\\
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@@M. Kállay and J. Gauss, Calculation of excited-state properties using general coupled-cluster and configuration-interaction models, %newwin% [[https://doi.org/10.1063/1.1805494 |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, %newwin% [[http://link.aip.org/link/?jcp/93/3345 |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, %newwin% [[https://doi.org/10.1063/1.458815 |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, %newwin% [[http://link.aip.org/link/?jcp/93/3333| J. Chem. Phys. 93, 3333 (1990)]]@@
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@@H. Koch and P. Jørgensen, Coupled cluster response functions, %newwin% [[https://doi.org/10.1063/1.458814| 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, %newwin% [[http://www3.interscience.wiley.com/journal/122460590/abstract |Int. J. Quant. Chem. Symp. 11, 421 (1977)]]@@\\
to:
@@H.J. Monkhorst, Calculation of properties with the coupled‐cluster method, %newwin% [[ https://doi.org/10.1002/qua.560120850 |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, %newwin% [[http://www3.interscience.wiley.com/cgi-bin/abstract/29921/ABSTRACT |Int. J. Quantum Chem. 68, 1 (1998)]]@@\\
to:
@@O. Christiansen, C. Hättig, and P. J&#248;rgensen, Response functions from Fourier component variational perturbation theory applied to a time&#8208;averaged quasienergy, %newwin% [[https://doi.org/10.1002/&#40;SICI&#41;1097-461X&#40;1998&#41;68:1<1::AID-QUA1>3.0.CO;2-Z |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 %newwin% [[http://link.aip.org/link/?/jcp/103/4160 | 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, %newwin% [[https://doi.org/10.1063/1.469601 | 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, %newwin% [[https://doi.org/10.1016/0009-2614&#41;94&#42;00070-0 |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, %newwin% [[https://doi.org/10.1016/0009-2614&#40;94&#41;00070-0 |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, %newwin% [[https://doi.org/10.1016/0009-2614(94)00070-0 |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, %newwin% [[https://doi.org/10.1016/0009-2614&#41;94&#42;00070-0 |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, %newwin% [[http://wwww.wwww. |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, %newwin% [[https://doi.org/10.1016/0009-2614(94)00070-0 |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, %newwin% [[http://dx.doi.org/10.1021/j100180a030 |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, %newwin% [[http://dx.doi.org/10.1021/j100180a030 |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, %newwin% [[http://dx.doi.org/10.1103/PhysRev.78.382 | Phys. Rev. 78, 382 (1950)]]@@\\
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@@S.M. Dancoff, Non-Adiabatic Meson Theory of Nuclear Forces,%newwin% [[http://dx.doi.org/10.1103/PhysRev.78.382 | Phys. Rev. 78, 382 (1950)]]@@\\
February 22, 2019, at 12:00 PM by MEH -
Changed lines 9-12 from:
@@S.M. Dancoff, [[http://dx.doi.org/10.1103/PhysRev.78.382 | Phys. Rev. 78, 382 (1950)]]@@\\
@@J.B. Foresman, M. Head-Gordon, J.A. Pople, and M.J. Frisch, [[http://dx.doi.org/10.1021/j100180a030 |J. Phys. Chem. 96, 135 (1992)]]@@\\

to:
@@S.M. Dancoff, %newwin% [[http://dx.doi.org/10.1103/PhysRev.78.382 | Phys. Rev. 78, 382 (1950)]]@@\\
@@J.B. Foresman, M. Head-Gordon, J.A. Pople, and M.J. Frisch, %newwin% [[http://dx.doi.org/10.1021/j100180a030 |J. Phys. Chem. 96, 135 (1992)]]@@\\

Changed lines 15-16 from:
@@M. Head-Gordon, R.J. Rico, M. Oumi, and T.J. Lee, [[http://wwww.wwww. |Chem. Phys. Letters 219, 21 (1994)]]@@
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@@M. Head-Gordon, R.J. Rico, M. Oumi, and T.J. Lee, %newwin% [[http://wwww.wwww. |Chem. Phys. Letters 219, 21 (1994)]]@@
Changed lines 19-21 from:
@@J.F. Stanton, J. Gauss, N. Ishikawa, and M. Head-Gordon [[http://link.aip.org/link/?/jcp/103/4160 | J. Chem. Phys. 103, 4160 (1995)]]@@

to:
@@J.F. Stanton, J. Gauss, N. Ishikawa, and M. Head-Gordon %newwin% [[http://link.aip.org/link/?/jcp/103/4160 | J. Chem. Phys. 103, 4160 (1995)]]@@

Changed lines 27-29 from:
@@O. Christiansen, C. Hättig, and P. J&#248;rgensen, [[http://www3.interscience.wiley.com/cgi-bin/abstract/29921/ABSTRACT |Int. J. Quantum Chem. 68, 1 (1998)]]@@\\

to:
@@O. Christiansen, C. Hättig, and P. J&#248;rgensen, %newwin% [[http://www3.interscience.wiley.com/cgi-bin/abstract/29921/ABSTRACT |Int. J. Quantum Chem. 68, 1 (1998)]]@@\\

Changed lines 32-35 from:
@@H.J. Monkhorst, [[http://www3.interscience.wiley.com/journal/122460590/abstract |Int. J. Quant. Chem. Symp. 11, 421 (1977)]]@@\\
@@H. Koch and P. J&#248;rgensen, [[http://link.aip.org/link/?jcp/93/3333| J. Chem. Phys. 93, 3333 (1990)]]@@

to:
@@H.J. Monkhorst, %newwin% [[http://www3.interscience.wiley.com/journal/122460590/abstract |Int. J. Quant. Chem. Symp. 11, 421 (1977)]]@@\\
@@H. Koch and P. J&#248;rgensen, %newwin% [[http://link.aip.org/link/?jcp/93/3333| J. Chem. Phys. 93, 3333 (1990)]]@@

Changed lines 38-40 from:
@@H. Koch, H.J.Aa. Jensen, P. J&#248;rgensen and T. Helgaker, [[http://link.aip.org/link/?jcp/93/3345 |J. Chem. Phys. 93, 3345 (1990)]]@@\\

to:
@@H. Koch, H.J.Aa. Jensen, P. J&#248;rgensen and T. Helgaker, %newwin% [[http://link.aip.org/link/?jcp/93/3345 |J. Chem. Phys. 93, 3345 (1990)]]@@\\

Changed lines 43-45 from:
@@O. Christiansen, H. Koch, and P. J&#248;rgensen, [[http://link.aip.org/link/?/jcp/103/7429 |J. Chem. Phys. 103, 7429 (1995)]]@@\\

to:
@@O. Christiansen, H. Koch, and P. J&#248;rgensen, %newwin% [[http://link.aip.org/link/?/jcp/103/7429 |J. Chem. Phys. 103, 7429 (1995)]]@@\\

Changed lines 48-50 from:
@@M. K&#225;llay and J. Gauss, [[http://link.aip.org/link/?jcp/121/9257 |J. Chem. Phys. 121, 9257 (2004)]]@@\\

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@@M. K&#225;llay and J. Gauss, %newwin% [[http://link.aip.org/link/?jcp/121/9257 |J. Chem. Phys. 121, 9257 (2004)]]@@\\

Changed lines 53-55 from:
@@T.-C. Jagau and J. Gauss, [[http://link.aip.org/link/?jcp/137/044116 |J. Chem. Phys. 137, 044116 (2012)]]@@\\

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@@T.-C. Jagau and J. Gauss, %newwin% [[http://link.aip.org/link/?jcp/137/044116 |J. Chem. Phys. 137, 044116 (2012)]]@@\\

Changed lines 61-63 from:
@@J.F. Stanton and R.J. Bartlett, [[http://link.aip.org/link/?jcp/98/7029 |J. Chem. Phys. 98, 7029 (1993)]]@@\\

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@@J.F. Stanton and R.J. Bartlett, %newwin% [[http://link.aip.org/link/?jcp/98/7029 |J. Chem. Phys. 98, 7029 (1993)]]@@\\

Changed lines 66-70 from:
@@K. Kowalski and P. Piecuch, [[http://link.aip.org/link/?/jcp/115/643 |J. Chem. Phys. 115, 643 (2001)]] @@\\
@@S.A. Kucharski, M. Wloch, M. Musial, and R.J. Bartlett, [[http://link.aip.org/link/?/jcp/115/8263 |J. Chem. Phys. 115, 8263 (2001)]]@@\\
@@Y. Bomble, K.W. Sattelmeyer, J.F. Stanton, and J. Gauss, [[http://link.aip.org/link/?/jcp/121/5236 |J. Chem. Phys. 121, 5236 (2004)]]; present implementation within Cfour@@\\

to:
@@K. Kowalski and P. Piecuch, %newwin% [[http://link.aip.org/link/?/jcp/115/643 |J. Chem. Phys. 115, 643 (2001)]] @@\\
@@S.A. Kucharski, M. Wloch, M. Musial, and R.J. Bartlett, %newwin% [[http://link.aip.org/link/?/jcp/115/8263 |J. Chem. Phys. 115, 8263 (2001)]]@@\\
@@Y. Bomble, K.W. Sattelmeyer, J.F. Stanton, and J. Gauss, %newwin% [[http://link.aip.org/link/?/jcp/121/5236 |J. Chem. Phys. 121, 5236 (2004)]]; present implementation within Cfour@@\\

Changed lines 73-75 from:
@@M. K&#225;llay and J. Gauss, [[http://doi.org/10.1063/1.1805494 |J. Chem. Phys. 121, 9257 (2004)]]@@\\

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@@M. K&#225;llay and J. Gauss, %newwin% [[http://doi.org/10.1063/1.1805494 |J. Chem. Phys. 121, 9257 (2004)]]@@\\

Changed lines 81-85 from:
@@J.F. Stanton, [[http://link.aip.org/link/?jcp/99/8840 |J. Chem. Phys. 99, 8840 (1993)]] (theory) @@\\
@@J.F. Stanton and J. Gauss, [[http://link.aip.org/link/?jcp/100/4695 |J. Chem. Phys. 100, 4695 (1994)]] (implementation)@@\\
@@J.F. Stanton and J. Gauss, [[http://dx.doi.org/10.1007/BF01133076 |Theor. Chim. Acta 91, 267 (1995)]] (implementation)@@\\

to:
@@J.F. Stanton, %newwin% [[http://link.aip.org/link/?jcp/99/8840 |J. Chem. Phys. 99, 8840 (1993)]] (theory) @@\\
@@J.F. Stanton and J. Gauss, %newwin% [[http://link.aip.org/link/?jcp/100/4695 |J. Chem. Phys. 100, 4695 (1994)]] (implementation)@@\\
@@J.F. Stanton and J. Gauss, %newwin% [[http://dx.doi.org/10.1007/BF01133076 |Theor. Chim. Acta 91, 267 (1995)]] (implementation)@@\\

Changed lines 88-91 from:
@@M. K&#225;llay and J. Gauss, [[http://doi.org/10.1063/1.1805494 |J. Chem. Phys. 121, 9257 (2004)]]@@\\


to:
@@M. K&#225;llay and J. Gauss, %newwin% [[http://doi.org/10.1063/1.1805494 |J. Chem. Phys. 121, 9257 (2004)]]@@\\


Changed lines 97-99 from:
@@J.F. Stanton and J. Gauss, [[http://link.aip.org/link/?jcp/101/8938 |J. Chem. Phys. 101, 8938 (1994)]]@@\\

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@@J.F. Stanton and J. Gauss, %newwin% [[http://link.aip.org/link/?jcp/101/8938 |J. Chem. Phys. 101, 8938 (1994)]]@@\\

Changed lines 102-104 from:
@@J.F. Stanton and J. Gauss, [[http://link.aip.org/link/?jcp/111/8785 |J. Chem. Phys. 111, 8785 (1999)]]@@\\

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@@J.F. Stanton and J. Gauss, %newwin% [[http://link.aip.org/link/?jcp/111/8785 |J. Chem. Phys. 111, 8785 (1999)]]@@\\

Changed lines 107-109 from:
@@J.F. Stanton and J. Gauss, [[http://dx.doi.org/10.1063/1.469817 | J. Chem. Phys.103, 1064 (1995)]]@@\\

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@@J.F. Stanton and J. Gauss, %newwin% [[http://dx.doi.org/10.1063/1.469817 | J. Chem. Phys.103, 1064 (1995)]]@@\\

Changed lines 112-114 from:
@@J.F. Stanton and J. Gauss, [[http://link.aip.org/link/?jcp/101/8938 |J. Chem. Phys. 101, 8938 (1994)]]@@\\

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@@J.F. Stanton and J. Gauss, %newwin% [[http://link.aip.org/link/?jcp/101/8938 |J. Chem. Phys. 101, 8938 (1994)]]@@\\

Changed line 120 from:
@@M. Nooijen and R.J. Bartlett, [[http://link.aip.org/link/?/jcp/102/3629 |J. Chem. Phys. 102, 3629 (1996)]]@@\\
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@@M. Nooijen and R.J. Bartlett, %newwin% [[http://link.aip.org/link/?/jcp/102/3629 |J. Chem. Phys. 102, 3629 (1996)]]@@\\
February 27, 2017, at 07:36 PM by 79.206.232.205 -
Changed lines 73-75 from:
@@M. K&#225;llay and J. Gauss, [[http://link.aip.org/link/?jcp/121/9257 |J. Chem. Phys. 121, 9257 (2004)]]@@\\

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@@M. K&#225;llay and J. Gauss, [[http://doi.org/10.1063/1.1805494 |J. Chem. Phys. 121, 9257 (2004)]]@@\\

Changed line 88 from:
@@M. K&#225;llay and J. Gauss, [[http://link.aip.org/link/?jcp/121/9257 |J. Chem. Phys. 121, 9257 (2004)]]@@\\
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@@M. K&#225;llay and J. Gauss, [[http://doi.org/10.1063/1.1805494 |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, [[http://link.aip.org/link/?jcp/103/1064 | J. Chem. Phys.103, 1064 (1995)]]@@\\
to:
@@J.F. Stanton and J. Gauss, [[http://dx.doi.org/10.1063/1.469817 | 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, [[http://link.aip.org/link/?jcp/137/044116 |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@@\\
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@@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, [[http://dx.doi.org/10.1002/qua.560120850 |Int. J. Quant. Chem. Symp. 11, 421 (1977)]]@@\\
to:
@@H.J. Monkhorst, [[http://www3.interscience.wiley.com/journal/122460590/abstract |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, [[http://dx.doi.org/10.1002/qua.560120850 |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, [[http://dx.doi.org/10.1021/j100180a030 |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.