-
1
-
-
5644223083
-
-
in, edited by W. Domcke, D. R. Yarkony, and H. Koppel (World Scientific, New Jersey),.
-
H. Koppel, in Conical Intersections: Electronic Structure, Dynamics and Spectroscopy, edited by, W. Domcke, D. R. Yarkony, and, H. Koppel, (World Scientific, New Jersey, 2004), p. 175.
-
(2004)
Conical Intersections: Electronic Structure, Dynamics and Spectroscopy
, pp. 175
-
-
Koppel, H.1
-
2
-
-
5644256881
-
-
in, edited by W. Domcke, D. R. Yarkony, and H. Koppel (World Scientific, New Jersey),.
-
L. S. Cederbaum, in Conical Intersections: Electronic Structure, Dynamics and Spectroscopy, edited by, W. Domcke, D. R. Yarkony, and, H. Koppel, (World Scientific, New Jersey, 2004), p. 3.
-
(2004)
Conical Intersections: Electronic Structure, Dynamics and Spectroscopy
, pp. 3
-
-
Cederbaum, L.S.1
-
4
-
-
36049057679
-
-
10.1103/PhysRev.179.111
-
F. T. Smith, Phys. Rev. 179, 111 (1969). 10.1103/PhysRev.179.111
-
(1969)
Phys. Rev.
, vol.179
, pp. 111
-
-
Smith, F.T.1
-
5
-
-
77956831986
-
-
in, Vol., edited by D. R. Bates and I. Esterman (Academic Press, New York),.
-
T. F. O'Malley, in Advances in Atomic and Molecular Physics, Vol. 7, edited by, D. R. Bates, and, I. Esterman, (Academic Press, New York, 1971), p. 223.
-
(1971)
Advances in Atomic and Molecular Physics
, vol.7
, pp. 223
-
-
O'Malley, T.F.1
-
6
-
-
0000677123
-
-
0009-2614,. 10.1016/0009-2614(75)85599-0
-
M. Baer, Chem. Phys. Lett. 0009-2614 35, 112 (1975). 10.1016/0009- 2614(75)85599-0
-
(1975)
Chem. Phys. Lett.
, vol.35
, pp. 112
-
-
Baer, M.1
-
7
-
-
37549025756
-
-
0021-9606,. 10.1063/1.2806167
-
G. J. Halasz, A. Vibok, S. Suhai, and M. Baer, J. Chem. Phys. 0021-9606 127, 244101 (2007). 10.1063/1.2806167
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 244101
-
-
Halasz, G.J.1
Vibok, A.2
Suhai, S.3
Baer, M.4
-
8
-
-
0030602365
-
-
0009-2614,. 10.1016/0009-2614(95)01310-5
-
R. J. Cave and M. D. Newton, Chem. Phys. Lett. 0009-2614 249, 15 (1996). 10.1016/0009-2614(95)01310-5
-
(1996)
Chem. Phys. Lett.
, vol.249
, pp. 15
-
-
Cave, R.J.1
Newton, M.D.2
-
9
-
-
4243234418
-
-
0021-9606,. 10.1063/1.474023
-
R. J. Cave and M. D. Newton, J. Chem. Phys. 0021-9606 106, 9213 (1997). 10.1063/1.474023
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 9213
-
-
Cave, R.J.1
Newton, M.D.2
-
12
-
-
0035830270
-
-
0021-9606,. 10.1063/1.1412879
-
H. Nakamura and D. G. Truhlar, J. Chem. Phys. 0021-9606 115, 10353 (2001). 10.1063/1.1412879
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 10353
-
-
Nakamura, H.1
Truhlar, D.G.2
-
15
-
-
36549098856
-
-
0021-9606,. 10.1063/1.455268
-
T. Pacher, L. S. Cederbaum, and H. Koppel, J. Chem. Phys. 0021-9606 89, 7367 (1988). 10.1063/1.455268
-
(1988)
J. Chem. Phys.
, vol.89
, pp. 7367
-
-
Pacher, T.1
Cederbaum, L.S.2
Koppel, H.3
-
16
-
-
84858993709
-
-
0065-2385,. 10.1002/9780470141427.ch4
-
T. Pacher, L. S. Cederbaum, and H. Koppel, Adv. Chem. Phys. 0065-2385 84, 293 (1993). 10.1002/9780470141427.ch4
-
(1993)
Adv. Chem. Phys.
, vol.84
, pp. 293
-
-
Pacher, T.1
Cederbaum, L.S.2
Koppel, H.3
-
17
-
-
33751034573
-
-
0021-9606,. 10.1063/1.443853
-
C. A. Mead and D. G. Truhlar, J. Chem. Phys. 0021-9606 77, 6090 (1982). 10.1063/1.443853
-
(1982)
J. Chem. Phys.
, vol.77
, pp. 6090
-
-
Mead, C.A.1
Truhlar, D.G.2
-
19
-
-
36749121575
-
-
0021-9606,. 10.1063/1.445136
-
J. Logan and M. D. Newton, J. Chem. Phys. 0021-9606 78, 4086 (1983). 10.1063/1.445136
-
(1983)
J. Chem. Phys.
, vol.78
, pp. 4086
-
-
Logan, J.1
Newton, M.D.2
-
20
-
-
84946893847
-
-
0301-0104,. 10.1016/0301-0104(81)85090-2
-
S. Miertus, E. Scrocco, and J. Tomasi, Chem. Phys. 0301-0104 55, 117 (1981). 10.1016/0301-0104(81)85090-2
-
(1981)
Chem. Phys.
, vol.55
, pp. 117
-
-
Miertus, S.1
Scrocco, E.2
Tomasi, J.3
-
21
-
-
84961986849
-
-
0021-9606,. 10.1063/1.466842
-
R. Cammi and J. Tomasi, J. Chem. Phys. 0021-9606 100, 7495 (1994). 10.1063/1.466842
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 7495
-
-
Cammi, R.1
Tomasi, J.2
-
22
-
-
84986435825
-
-
0192-8651,. 10.1002/jcc.540161202
-
R. Cammi and J. Tomasi, J. Comput. Chem. 0192-8651 16, 1449 (1995). 10.1002/jcc.540161202
-
(1995)
J. Comput. Chem.
, vol.16
, pp. 1449
-
-
Cammi, R.1
Tomasi, J.2
-
23
-
-
0037182654
-
-
1089-5639,. 10.1021/jp020124t
-
B. Mennucci, J. Tomasi, R. Cammi, J. Cheeseman, M. J. Frisch, F. J. Devlin, S. Gabriel, and P. J. Stephens, J. Phys. Chem. A 1089-5639 106, 6102 (2002). 10.1021/jp020124t
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 6102
-
-
Mennucci, B.1
Tomasi, J.2
Cammi, R.3
Cheeseman, J.4
Frisch, M.J.5
Devlin, F.J.6
Gabriel, S.7
Stephens, P.J.8
-
24
-
-
0029354611
-
-
0022-3654,. 10.1021/j100033a004
-
Y. P. Liu and M. D. Newton, J. Phys. Chem. 0022-3654 99, 12382 (1995). 10.1021/j100033a004
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 12382
-
-
Liu, Y.P.1
Newton, M.D.2
-
25
-
-
33751390827
-
-
0022-3654,. 10.1021/j100183a047
-
J. N. Gehlen, D. C. H. J. Kim, and J. T. Hynes, J. Phys. Chem. 0022-3654 96, 1748 (1992). 10.1021/j100183a047
-
(1992)
J. Phys. Chem.
, vol.96
, pp. 1748
-
-
Gehlen, J.N.1
Kim, D.C.H.J.2
Hynes, J.T.3
-
27
-
-
58149265076
-
-
0021-9606,. 10.1063/1.3042233
-
J. E. Subotnik, S. Yeganeh, R. J. Cave, and M. A. Ratner, J. Chem. Phys. 0021-9606 129, 244101 (2008). 10.1063/1.3042233
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 244101
-
-
Subotnik, J.E.1
Yeganeh, S.2
Cave, R.J.3
Ratner, M.A.4
-
28
-
-
27144553173
-
-
1050-2947,. 10.1103/PhysRevA.72.024502
-
Q. Wu and T. V. Voorhis, Phys. Rev. A 1050-2947 72, 024502 (2005). 10.1103/PhysRevA.72.024502
-
(2005)
Phys. Rev. A
, vol.72
, pp. 024502
-
-
Wu, Q.1
Voorhis, T.V.2
-
30
-
-
33746912316
-
-
1089-5639,. 10.1021/jp061848y
-
Q. Wu and T. V. Voorhis, J. Phys. Chem. A 1089-5639 110, 9212 (2006). 10.1021/jp061848y
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 9212
-
-
Wu, Q.1
Voorhis, T.V.2
-
31
-
-
33750462749
-
-
0021-9606,. 10.1063/1.2360263
-
Q. Wu and T. V. Voorhis, J. Chem. Phys. 0021-9606 125, 164105 (2006). 10.1063/1.2360263
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 164105
-
-
Wu, Q.1
Voorhis, T.V.2
-
32
-
-
0037159077
-
-
0021-9606,. 10.1063/1.1502255
-
A. A. Voityuk and N. Rosch, J. Chem. Phys. 0021-9606 117, 5607 (2002). 10.1063/1.1502255
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 5607
-
-
Voityuk, A.A.1
Rosch, N.2
-
33
-
-
39349084079
-
-
1932-7447,. 10.1021/jp076512i
-
C. P. Hsu, Z. Q. You, and H. C. Chen, J. Phys. Chem. C 1932-7447 112, 1204 (2008). 10.1021/jp076512i
-
(2008)
J. Phys. Chem. C
, vol.112
, pp. 1204
-
-
Hsu, C.P.1
You, Z.Q.2
Chen, H.C.3
-
34
-
-
50849107692
-
-
0021-9606,. 10.1063/1.2970091
-
H. C. Chen, Z. Q. You, and C. P. Hsu, J. Chem. Phys. 0021-9606 129, 084708 (2008). 10.1063/1.2970091
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 084708
-
-
Chen, H.C.1
You, Z.Q.2
Hsu, C.P.3
-
35
-
-
66449116600
-
-
0001-4842,. 10.1021/ar800153f
-
C. P. Hsu, Acc. Chem. Res. 0001-4842 42, 509 (2009). 10.1021/ar800153f
-
(2009)
Acc. Chem. Res.
, vol.42
, pp. 509
-
-
Hsu, C.P.1
-
36
-
-
5644303218
-
-
0021-9606,. 10.1063/1.1731961
-
H. M. McConnell, J. Chem. Phys. 0021-9606 35, 508 (1961). 10.1063/1.1731961
-
(1961)
J. Chem. Phys.
, vol.35
, pp. 508
-
-
McConnell, H.M.1
-
40
-
-
0003029944
-
-
0009-2614,. 10.1016/0009-2614(94)00606-7
-
A. A. Stuchebrukhov, Chem. Phys. Lett. 0009-2614 225, 55 (1994). 10.1016/0009-2614(94)00606-7
-
(1994)
Chem. Phys. Lett.
, vol.225
, pp. 55
-
-
Stuchebrukhov, A.A.1
-
41
-
-
0001925896
-
-
0065-2385,. 10.1002/9780470141786.ch1
-
A. A. Stuchebrukhov, Adv. Chem. Phys. 0065-2385 118, 1 (2001). 10.1002/9780470141786.ch1
-
(2001)
Adv. Chem. Phys.
, vol.118
, pp. 1
-
-
Stuchebrukhov, A.A.1
-
43
-
-
0346266823
-
-
0021-9606,. 10.1063/1.473398
-
C. P. Hsu and R. A. Marcus, J. Chem. Phys. 0021-9606 106, 584 (1997). 10.1063/1.473398
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 584
-
-
Hsu, C.P.1
Marcus, R.A.2
-
45
-
-
3042691933
-
-
0034-6861,. 10.1103/RevModPhys.32.300
-
J. M. Foster and S. F. Boys, Rev. Mod. Phys. 0034-6861 32, 300 (1960). 10.1103/RevModPhys.32.300
-
(1960)
Rev. Mod. Phys.
, vol.32
, pp. 300
-
-
Foster, J.M.1
Boys, S.F.2
-
46
-
-
0002999684
-
-
in, edited by P. Lowdin (Academic, New York),.
-
S. F. Boys, in Quantum Theory of Atoms, Molecules and the Solid State, edited by, P. Lowdin, (Academic, New York, 1966), p. 253.
-
(1966)
Quantum Theory of Atoms, Molecules and the Solid State
, pp. 253
-
-
Boys, S.F.1
-
47
-
-
0011961786
-
-
0021-9606,. 10.1063/1.1681683
-
D. A. Kleier, T. A. Halgren, J. H. Hall, and W. N. Lipscomb, J. Chem. Phys. 0021-9606 61, 3905 (1974). 10.1063/1.1681683
-
(1974)
J. Chem. Phys.
, vol.61
, pp. 3905
-
-
Kleier, D.A.1
Halgren, T.A.2
Hall, J.H.3
Lipscomb, W.N.4
-
48
-
-
7544236830
-
-
0034-6861,. 10.1103/RevModPhys.35.457
-
C. Edmiston and K. Ruedenberg, Rev. Mod. Phys. 0034-6861 35, 457 (1963). 10.1103/RevModPhys.35.457
-
(1963)
Rev. Mod. Phys.
, vol.35
, pp. 457
-
-
Edmiston, C.1
Ruedenberg, K.2
-
49
-
-
0000815839
-
-
0021-9606,. 10.1063/1.1677859
-
W. von Niessen, J. Chem. Phys. 0021-9606 56, 4290 (1972). 10.1063/1.1677859
-
(1972)
J. Chem. Phys.
, vol.56
, pp. 4290
-
-
Von Niessen, W.1
-
50
-
-
84962415261
-
-
The VNER orbitals can be credited solely to Edmiston and Ruedenberg who proposed them in Ref.. However, ER orbitals currently refer to a grouof maximally self-interacting orbitals rather than a set of orbitals with minimal density overla Moroever, von Niessen appears to be the first to implement the density overlaalgorithm.
-
The VNER orbitals can be credited solely to Edmiston and Ruedenberg who proposed them in Ref.. However, ER orbitals currently refer to a group of maximally self-interacting orbitals rather than a set of orbitals with minimal density overlap. Moroever, von Niessen appears to be the first to implement the density overlap algorithm.
-
-
-
-
52
-
-
84962476373
-
-
0259-9791,. 10.1023/A:1019133611148
-
E. Cances and B. Mennucci, J. Math. Chem. 0259-9791 23, 309 (1998). 10.1023/A:1019133611148
-
(1998)
J. Math. Chem.
, vol.23
, pp. 309
-
-
Cances, E.1
Mennucci, B.2
-
53
-
-
0031209054
-
-
0021-9606,. 10.1063/1.474659
-
E. Cances, B. Mennucci, and J. Tomasi, J. Chem. Phys. 0021-9606 107, 3032 (1997). 10.1063/1.474659
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 3032
-
-
Cances, E.1
Mennucci, B.2
Tomasi, J.3
-
54
-
-
0031553301
-
-
1089-5647,. 10.1021/jp971959k
-
E. Cances, B. Mennucci, and J. Tomasi, J. Phys. Chem. B 1089-5647 101, 10506 (1997). 10.1021/jp971959k
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 10506
-
-
Cances, E.1
Mennucci, B.2
Tomasi, J.3
-
56
-
-
84962415266
-
-
Although the linear terms in Eq. can account only for electron transfer, but not energy transfer, the higher order terms must account for energy transfer as well. For instance, assuming that energy excitations yield a different charge density, we have successfully found the energy localized states of OMP-3 by minimizing the variance of the octupole moments of the system. Focusing on higher order moments has the drawback, however, that any algorithm will not be invariant to translations of the origin. For this reason, we have not pursued this approach here.
-
Although the linear terms in Eq. can account only for electron transfer, but not energy transfer, the higher order terms must account for energy transfer as well. For instance, assuming that energy excitations yield a different charge density, we have successfully found the energy localized states of OMP-3 by minimizing the variance of the octupole moments of the system. Focusing on higher order moments has the drawback, however, that any algorithm will not be invariant to translations of the origin. For this reason, we have not pursued this approach here.
-
-
-
-
58
-
-
33746563448
-
-
1463-9076,. 10.1039/b517914a
-
Y. Shao, L. Fusti Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko, S. V. Levchenko, D. P. O'Neill, 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. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C. -P. Hsu, G. Kedziora, R. Z. Khalliulin, P. Klunzinger, A. M. Lee, M. S. 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. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, and M. Head-Gordon, Phys. Chem. Chem. Phys. 1463-9076 8, 3172 (2006). 10.1039/b517914a
-
(2006)
Phys. Chem. Chem. Phys.
, vol.8
, pp. 3172
-
-
Shao, Y.1
Fusti Molnar, L.2
Jung, Y.3
Kussmann, J.4
Ochsenfeld, C.5
Brown, S.T.6
Gilbert, A.T.B.7
Slipchenko, L.V.8
Levchenko, S.V.9
O'Neill, D.P.10
Distasio Jr., R.A.11
Lochan, R.C.12
Wang, T.13
Beran, G.J.O.14
Besley, N.A.15
Herbert, J.M.16
Lin, C.Y.17
Van Voorhis, T.18
Chien, S.H.19
Sodt, A.20
Steele, R.P.21
Rassolov, V.A.22
Maslen, P.E.23
Korambath, P.P.24
Adamson, R.D.25
Austin, B.26
Baker, J.27
Byrd, E.F.C.28
Dachsel, H.29
Doerksen, R.J.30
Dreuw, A.31
Dunietz, B.D.32
Dutoi, A.D.33
Furlani, T.R.34
Gwaltney, S.R.35
Heyden, A.36
Hirata, S.37
Hsu, C.-P.38
Kedziora, G.39
Khalliulin, R.Z.40
Klunzinger, P.41
Lee, A.M.42
Lee, M.S.43
Liang, W.Z.44
Lotan, I.45
Nair, N.46
Peters, B.47
Proynov, E.I.48
Pieniazek, P.A.49
Rhee, Y.M.50
Ritchie, J.51
Rosta, E.52
Sherrill, C.D.53
Simmonett, A.C.54
Subotnik, J.E.55
Iii, L.W.H.56
Zhang, W.57
Bell, A.T.58
Chakraborty, A.K.59
Chipman, D.M.60
Keil, F.J.61
Warshel, A.62
Hehre, W.J.63
Iii, F.S.H.64
Kong, J.65
Krylov, A.I.66
Gill, P.M.W.67
Head-Gordon, M.68
more..
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59
-
-
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-
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See EPAPS Document No. E-JCPSA6-130-035923 for more details on the Be Na2+ calculation. For more information on EPAPS, see.
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See EPAPS Document No. E-JCPSA6-130-035923 for more details on the Be Na2+ calculation. For more information on EPAPS, see http://www.aip.org/ pubserve/epaps.html.
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60
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Attachment/detachment plots are generated by subtracting the one-electron density matrix of the ground state from that of the excited state, and separating positive and negative eigenvectors. See Ref. for more details.
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Attachment/detachment plots are generated by subtracting the one-electron density matrix of the ground state from that of the excited state, and separating positive and negative eigenvectors. See Ref. for more details.
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-
-
61
-
-
0000152249
-
-
0009-2614,. 10.1016/0009-2614(95)01010-7
-
B. O. Roos and K. Andersson, Chem. Phys. Lett. 0009-2614 245, 215 (1995). 10.1016/0009-2614(95)01010-7
-
(1995)
Chem. Phys. Lett.
, vol.245
, pp. 215
-
-
Roos, B.O.1
Andersson, K.2
-
63
-
-
84962377863
-
-
The question has been posed before as to the magnitude of the derivative couplings arising from the GMH method, but we are unaware of any computational studies estimating them. Conversely, however, there is an analytical expression by Kryachko, specific to the two-state problem, showing how big the off-diagonal dipole element ought to be (rather than zero, which is the GMH ansatz) in order for the derivative couplings to vanish. See Refs..
-
The question has been posed before as to the magnitude of the derivative couplings arising from the GMH method, but we are unaware of any computational studies estimating them. Conversely, however, there is an analytical expression by Kryachko, specific to the two-state problem, showing how big the off-diagonal dipole element ought to be (rather than zero, which is the GMH ansatz) in order for the derivative couplings to vanish. See Refs..
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-
-
-
64
-
-
10844259748
-
-
0021-9606,. 10.1063/1.1790971
-
J. E. Subotnik, Y. Shao, W. Liang, and M. Head-Gordon, J. Chem. Phys. 0021-9606 121, 9220 (2004). 10.1063/1.1790971
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 9220
-
-
Subotnik, J.E.1
Shao, Y.2
Liang, W.3
Head-Gordon, M.4
-
65
-
-
35448934104
-
-
1463-9076,. 10.1039/b709171k
-
J. E. Subotnik, A. Sodt, and M. Head-Gordon, Phys. Chem. Chem. Phys. 1463-9076 9, 5522 (2007). 10.1039/b709171k
-
(2007)
Phys. Chem. Chem. Phys.
, vol.9
, pp. 5522
-
-
Subotnik, J.E.1
Sodt, A.2
Head-Gordon, M.3
-
66
-
-
0029368062
-
-
0022-3654,. 10.1021/j100039a012
-
M. Head-Gordon, A. M. Grana, D. Maurice, and C. A. White, J. Phys. Chem. 0022-3654 99, 14261 (1995). 10.1021/j100039a012
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 14261
-
-
Head-Gordon, M.1
Grana, A.M.2
Maurice, D.3
White, C.A.4
-
67
-
-
0037854844
-
-
1089-5639,. 10.1021/jp983354+
-
E. S. Kryachko, J. Phys. Chem. A 1089-5639 103, 4368 (1999). 10.1021/jp983354+
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 4368
-
-
Kryachko, E.S.1
-
68
-
-
7244251100
-
-
0065-3276,. 10.1016/S0065-3276(03)44008-2
-
E. S. Kryachko, Adv. Quantum Chem. 0065-3276 44, 119 (2003). 10.1016/S0065-3276(03)44008-2
-
(2003)
Adv. Quantum Chem.
, vol.44
, pp. 119
-
-
Kryachko, E.S.1
|