-
1
-
-
49749176027
-
-
0550-3213 10.1016/0029-5582(58)90280-3
-
F. Coester, Nucl. Phys. 0550-3213 7, 421 (1958) 10.1016/0029-5582(58) 90280-3;
-
(1958)
Nucl. Phys.
, vol.7
, pp. 421
-
-
Coester, F.1
-
2
-
-
50549159570
-
-
0550-3213 10.1016/0029-5582(60)90140-1
-
F. Coester and H. Kümmel, Nucl. Phys. 0550-3213 17, 477 (1960). 10.1016/0029-5582(60)90140-1
-
(1960)
Nucl. Phys.
, vol.17
, pp. 477
-
-
Coester, F.1
Kümmel, H.2
-
3
-
-
0001802479
-
-
0065-2385 10.1002/9780470143599.ch2
-
J. Čížek, Adv. Chem. Phys. 0065-2385 14, 35 (1969) 10.1002/9780470143599.ch2;
-
(1969)
Adv. Chem. Phys.
, vol.14
, pp. 35
-
-
Čížek, J.1
-
5
-
-
0002334650
-
-
1050-2947 10.1103/PhysRevA.5.50
-
J. Paldus, J. Čížek, and I. Shavitt, Phys. Rev. A 1050-2947 5, 50 (1972). 10.1103/PhysRevA.5.50
-
(1972)
Phys. Rev. A
, vol.5
, pp. 50
-
-
Paldus, J.1
-
6
-
-
22844457256
-
-
0065-2385. 10.1002/9780470141694.ch1
-
J. Paldus and X. Z. Li, Adv. Chem. Phys. 0065-2385 110, 1 (1999). 10.1002/9780470141694.ch1
-
(1999)
Adv. Chem. Phys.
, vol.110
, pp. 1
-
-
Paldus, J.1
Li, X.Z.2
-
8
-
-
0036821057
-
-
0144-235X. 10.1080/0144235021000053811
-
P. Piecuch, K. Kowalski, I. S. O. Pimienta, and M. J. McGuire, Int. Rev. Phys. Chem. 0144-235X 21, 527 (2002). 10.1080/0144235021000053811
-
(2002)
Int. Rev. Phys. Chem.
, vol.21
, pp. 527
-
-
Piecuch, P.1
Kowalski, K.2
Pimienta, I.S.O.3
McGuire, M.J.4
-
9
-
-
33847389465
-
Coupled-cluster theory in quantum chemistry
-
DOI 10.1103/RevModPhys.79.291
-
R. J. Bartlett and M. Musia, Rev. Mod. Phys. 0034-6861 79, 291 (2007). 10.1103/RevModPhys.79.291 (Pubitemid 46346056)
-
(2007)
Reviews of Modern Physics
, vol.79
, Issue.1
, pp. 291-352
-
-
Bartlett, R.J.1
Musial, M.2
-
10
-
-
73449095695
-
-
ACESII(MAB), J. F. Stanton, J. Gauss, J. D. Watts, P. G. Szalay, and R. J. Bartlett with contributions from A. A. Auer, D. E. Bernholdt, O. Christiansen, M. E. Harding, M. Heckert, O. Heun, C. Huber, D. Jonsson, J. Juślius, W. J. Lauderdale, T. Metzroth, C. Michauk, D. P. O'Neill, D. R. Price, K. Ruud, F. Schiffmann, M. E. Varner, J. Vázquez, and the integral packages MOLECULE (J. Almlöf and P. R. Taylor), PROPS (P. R. Taylor), and ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and J. Olsen). For current version
-
ACESII(MAB), J. F. Stanton, J. Gauss, J. D. Watts, P. G. Szalay, and R. J. Bartlett with contributions from A. A. Auer, D. E. Bernholdt, O. Christiansen, M. E. Harding, M. Heckert, O. Heun, C. Huber, D. Jonsson, J. Juślius, W. J. Lauderdale, T. Metzroth, C. Michauk, D. P. O'Neill, D. R. Price, K. Ruud, F. Schiffmann, M. E. Varner, J. Vázquez, and the integral packages MOLECULE (J. Almlöf and P. R. Taylor), PROPS (P. R. Taylor), and ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and J. Olsen). For current version, see http://www.aces2.de.
-
-
-
-
11
-
-
44349193941
-
Parallel implementation of electronic structure energy, gradient, and Hessian calculations
-
DOI 10.1063/1.2920482
-
V. Lotrich, N. Flocke, M. Ponton, A. D. Yau, A. Perera, E. Deumens, and R. J. Bartlett, J. Chem. Phys. 0021-9606 128, 194104 (2008) 10.1063/1.2920482; (Pubitemid 351733966)
-
(2008)
Journal of Chemical Physics
, vol.128
, Issue.19
, pp. 194104
-
-
Lotrich, V.1
Flocke, N.2
Ponton, M.3
Yau, A.D.4
Perera, A.5
Deumens, E.6
Bartlett, R.J.7
-
12
-
-
63649111215
-
-
0021-9606 10.1063/1.3091293
-
T. Kuś, V. F. Lotrich, and R. J. Bartlett, J. Chem. Phys. 0021-9606 130, 124122 (2009). 10.1063/1.3091293
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 124122
-
-
Kuś, T.1
-
14
-
-
34848865038
-
High accuracy benchmark calculations on the benzene dimer potential energy surface
-
DOI 10.1016/j.cplett.2007.09.003, PII S0009261407012249
-
T. Janowski and P. Pulay, Chem. Phys. Lett. 0009-2614 447, 27 (2007) 10.1016/j.cplett.2007.09.003; (Pubitemid 47498334)
-
(2007)
Chemical Physics Letters
, vol.447
, Issue.1-3
, pp. 27-32
-
-
Janowski, T.1
Pulay, P.2
-
16
-
-
73449110862
-
-
MOLPRO, a package of ab initio programs written by H. -J. Werner and P. J. Knowles, Version 2002.6, R. Lindh, F. R. Manby, M. Schütz
-
MOLPRO, a package of ab initio programs written by H. -J. Werner and P. J. Knowles, Version 2002.6, R. Lindh, F. R. Manby, M. Schütz
-
-
-
-
17
-
-
84893169025
-
-
0192-8651. 10.1002/jcc.540141112
-
M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 0192-8651 14, 1347 (1993). 10.1002/jcc.540141112
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 1347
-
-
Schmidt, M.W.1
Baldridge, K.K.2
Boatz, J.A.3
Elbert, S.T.4
Gordon, M.S.5
Jensen, J.H.6
Koseki, S.7
Matsunaga, N.8
Nguyen, K.A.9
Su, S.J.10
Windus, T.L.11
Dupuis, M.12
Montgomery, J.A.13
-
18
-
-
36048978967
-
-
1549-9618 10.1021/ct600366k
-
R. M. Olson, J. L. Bentz, R. A. Kendall, M. W. Schmidt, and M. S. Gordon, J. Chem. Theory Comput. 1549-9618 3, 1312 (2007) 10.1021/ct600366k;
-
(2007)
J. Chem. Theory Comput.
, vol.3
, pp. 1312
-
-
Olson, R.M.1
Bentz, J.L.2
Kendall, R.A.3
Schmidt, M.W.4
Gordon, M.S.5
-
19
-
-
34247119795
-
Coupled cluster algorithms for networks of shared memory parallel processors
-
DOI 10.1016/j.cpc.2007.03.001, PII S0010465507001816
-
J. L. Bentz, R. M. Olson, M. S. Gordon, M. W. Schmidt, and R. A. Kendall, Comput. Phys. Commun. 0010-4655 176, 589 (2007). 10.1016/j.cpc.2007.03.001 (Pubitemid 46601426)
-
(2007)
Computer Physics Communications
, vol.176
, Issue.9-10
, pp. 589-600
-
-
Bentz, J.L.1
Olson, R.M.2
Gordon, M.S.3
Schmidt, M.W.4
Kendall, R.A.5
-
20
-
-
57149147607
-
-
Pacific Northwest National Laboratory, Richland, Washington
-
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, D. Wang, E. Apra, T. L. Windus, J. Hammond, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P. -D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, NWChem, A Computational Chemistry Package for Parallel Computers, Version 5.1, (Pacific Northwest National Laboratory, Richland, Washington, 2007).
-
(2007)
NWChem, A Computational Chemistry Package for Parallel Computers, Version 5.1
-
-
Bylaska, E.J.1
De Jong, W.A.2
Govind, N.3
Kowalski, K.4
Straatsma, T.P.5
Valiev, M.6
Wang, D.7
Apra, E.8
Windus, T.L.9
Hammond, J.10
Nichols, P.11
Hirata, S.12
Hackler, M.T.13
Zhao, Y.14
Fan, P.-D.15
Harrison, R.J.16
Dupuis, M.17
Smith, D.M.A.18
Nieplocha, J.19
Tipparaju, V.20
Krishnan, M.21
Wu, Q.22
Van Voorhis, T.23
Auer, A.A.24
Nooijen, M.25
Brown, E.26
Cisneros, G.27
Fann, G.I.28
Fruchtl, H.29
Garza, J.30
Hirao, K.31
Kendall, R.32
Nichols, J.A.33
Tsemekhman, K.34
Wolinski, K.35
Anchell, J.36
Bernholdt, D.37
Borowski, P.38
Clark, T.39
Clerc, D.40
Dachsel, H.41
Deegan, M.42
Dyall, K.43
Elwood, D.44
Glendening, E.45
Gutowski, M.46
Hess, A.47
Jaffe, J.48
Johnson, B.49
Ju, J.50
Kobayashi, R.51
Kutteh, R.52
Lin, Z.53
Littlefield, R.54
Long, X.55
Meng, B.56
Nakajima, T.57
Niu, S.58
Pollack, L.59
Rosing, M.60
Sandrone, G.61
Stave, M.62
Taylor, H.63
Thomas, G.64
Van Lenthe, J.65
Wong, A.66
Zhang, Z.67
more..
-
21
-
-
23844491282
-
-
1089-5639. 10.1021/jp044564r
-
L. Pollack, T. L. Windus, W. A. de Jong, and D. A. Dixon, J. Phys. Chem. A 1089-5639 109, 6934 (2005). 10.1021/jp044564r
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 6934
-
-
Pollack, L.1
Windus, T.L.2
De Jong, W.A.3
Dixon, D.A.4
-
23
-
-
57649201629
-
-
0021-9606 10.1063/1.3028541
-
K. Kowalski, J. R. Hammond, W. A. de Jong, and A. J. Sadlej, J. Chem. Phys. 0021-9606 129, 226101 (2008). 10.1063/1.3028541
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 226101
-
-
Kowalski, K.1
Hammond, J.R.2
De Jong, W.A.3
Sadlej, A.J.4
-
24
-
-
0037460275
-
-
0021-9606 10.1063/1.1529680
-
J. Kongsted, A. Osted, K. V. Mikkelsen, and O. Christiansen, J. Chem. Phys. 0021-9606 118, 1620 (2003) 10.1063/1.1529680;
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 1620
-
-
Kongsted, J.1
Osted, A.2
Mikkelsen, K.V.3
Christiansen, O.4
-
25
-
-
0347577922
-
-
0021-9606 10.1063/1.1619951
-
J. Kongsted, A. Osted, K. V. Mikkelsen, and O. Christiansen, J. Chem. Phys. 0021-9606 119, 10519 (2003) 10.1063/1.1619951;
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 10519
-
-
Kongsted, J.1
Osted, A.2
Mikkelsen, K.V.3
Christiansen, O.4
-
26
-
-
34547647927
-
-
0021-9606 10.1063/1.2176615
-
A. Osted, J. Kongsted, K. V. Mikkelsen, P. O. Astrand, and O. Christiansen, J. Chem. Phys. 0021-9606 124, 124503 (2006). 10.1063/1.2176615
-
(2006)
J. Chem. Phys.
, vol.124
, pp. 124503
-
-
Osted, A.1
Kongsted, J.2
Mikkelsen, K.V.3
Astrand, P.O.4
Christiansen, O.5
-
27
-
-
33845402746
-
Hybrid coupled cluster and molecular dynamics approach: Application to the excitation spectrum of cytosine in the native DNA environment
-
DOI 10.1063/1.2403847
-
M. Valiev and K. Kowalski, J. Chem. Phys. 0021-9606 125, 211101 (2006). 10.1063/1.2403847 (Pubitemid 44907395)
-
(2006)
Journal of Chemical Physics
, vol.125
, Issue.21
, pp. 211101
-
-
Valiev, M.1
Kowalski, K.2
-
28
-
-
34547685930
-
Hybrid approach for free energy calculations with high-level methods: Application to the SN 2 reaction of CH Cl3 and O H- in water
-
DOI 10.1063/1.2768343
-
M. Valiev, B. C. Garrett, M. K. Tsai, K. Kowalski, S. M. Kathmann, G. K. Schenter, and M. Dupuis, J. Chem. Phys. 0021-9606 127, 051102 (2007). 10.1063/1.2768343 (Pubitemid 47222472)
-
(2007)
Journal of Chemical Physics
, vol.127
, Issue.5
, pp. 051102
-
-
Valiev, M.1
Garrett, B.C.2
Tsai, M.-K.3
Kowalski, K.4
Kathmann, S.M.5
Schenter, G.K.6
Dupuis, M.7
-
29
-
-
60949087200
-
-
0009-2614. 10.1016/j.cplett.2009.01.073
-
N. Govind, P. V. Sushko, W. P. Hess, M. Valiev, and K. Kowalski, Chem. Phys. Lett. 0009-2614 470, 353 (2009). 10.1016/j.cplett.2009.01.073
-
(2009)
Chem. Phys. Lett.
, vol.470
, pp. 353
-
-
Govind, N.1
Sushko, P.V.2
Hess, W.P.3
Valiev, M.4
Kowalski, K.5
-
30
-
-
0006244148
-
-
0009-2614. 10.1016/S0009-2614(89)87395-6
-
K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Headgordon, Chem. Phys. Lett. 0009-2614 157, 479 (1989). 10.1016/S0009-2614(89)87395-6
-
(1989)
Chem. Phys. Lett.
, vol.157
, pp. 479
-
-
Raghavachari, K.1
Trucks, G.W.2
Pople, J.A.3
Headgordon, M.4
-
31
-
-
0031578977
-
-
0009-2614 10.1016/S0009-2614(97)01144-5
-
J. F. Stanton, Chem. Phys. Lett. 0009-2614 281, 130 (1997) 10.1016/S0009-2614(97)01144-5;
-
(1997)
Chem. Phys. Lett.
, vol.281
, pp. 130
-
-
Stanton, J.F.1
-
32
-
-
33748522125
-
-
0021-9606 10.1063/1.469817
-
J. F. Stanton and J. Gauss, J. Chem. Phys. 0021-9606 103, 1064 (1995) 10.1063/1.469817;
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 1064
-
-
Stanton, J.F.1
Gauss, J.2
-
38
-
-
0034271679
-
Second-order perturbation corrections to singles and doubles coupled-cluster methods: General theory and application to the valence optimized doubles model
-
DOI 10.1063/1.1286597
-
S. R. Gwaltney, C. D. Sherrill, M. Head-Gordon, and A. I. Krylov, J. Chem. Phys. 0021-9606 113, 3548 (2000) 10.1063/1.1286597; (Pubitemid 30936934)
-
(2000)
Journal of Chemical Physics
, vol.113
, Issue.9
, pp. 3548-3560
-
-
Gwaltney, S.R.1
Sherrill, C.D.2
Head-Gordon, M.3
Krylov, A.I.4
-
40
-
-
0037176838
-
-
0009-2614 10.1016/S0009-2614(02)00020-9
-
S. R. Gwaltney, E. F. C. Byrd, T. Van Voorhis, and M. Head-Gordon, Chem. Phys. Lett. 0009-2614 353, 359 (2002). 10.1016/S0009-2614(02)00020-9
-
(2002)
Chem. Phys. Lett.
, vol.353
, pp. 359
-
-
Gwaltney, S.R.1
Byrd, E.F.C.2
Van Voorhis, T.3
Head-Gordon, M.4
-
41
-
-
0035280359
-
Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis
-
DOI 10.1063/1.1346578
-
S. Hirata, M. Nooijen, I. Grabowski, and R. J. Bartlett, J. Chem. Phys. 0021-9606 114, 3919 (2001) 10.1063/1.1346578; (Pubitemid 32255014)
-
(2001)
Journal of Chemical Physics
, vol.114
, Issue.9
, pp. 3919-3928
-
-
Hirata, S.1
Nooijen, M.2
Grabowski, I.3
Bartlett, R.J.4
-
42
-
-
0035934264
-
-
0021-9606 10.1063/1.1388549
-
S. Hirata, M. Nooijen, I. Grabowski, and R. J. Bartlett, J. Chem. Phys. 0021-9606 115, 3967 (2001). 10.1063/1.1388549
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 3967
-
-
Hirata, S.1
Nooijen, M.2
Grabowski, I.3
Bartlett, R.J.4
-
43
-
-
23944466425
-
Coupled-cluster methods including noniterative corrections for quadruple excitations
-
DOI 10.1063/1.1950567, 054101
-
Y. J. Bomble, J. F. Stanton, M. Kallay, and J. Gauss, J. Chem. Phys. 0021-9606 123, 054101 (2005) 10.1063/1.1950567; (Pubitemid 41203873)
-
(2005)
Journal of Chemical Physics
, vol.123
, Issue.5
, pp. 1-8
-
-
Bomble, Y.J.1
Stanton, J.F.2
Kallay, M.3
Gauss, J.4
-
44
-
-
28844506801
-
-
0021-9606 10.1063/1.2121589
-
M. Kállay and J. Gauss, J. Chem. Phys. 0021-9606 123, 214105 (2005). 10.1063/1.2121589
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 214105
-
-
Kállay, M.1
Gauss, J.2
-
46
-
-
38849142023
-
Improving upon CCSD(T): CCSD (T). II. Stationary formulation and derivatives
-
DOI 10.1063/1.2830237
-
A. G. Taube and R. J. Bartlett, J. Chem. Phys. 0021-9606 128, 044111 (2008). 10.1063/1.2830237 (Pubitemid 351191591)
-
(2008)
Journal of Chemical Physics
, vol.128
, Issue.4
, pp. 044111
-
-
Taube, A.G.1
Bartlett, R.J.2
-
47
-
-
0034224739
-
Method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches
-
DOI 10.1063/1.481769
-
K. Kowalski and P. Piecuch, J. Chem. Phys. 0021-9606 113, 18 (2000). 10.1063/1.481769 (Pubitemid 30896175)
-
(2000)
Journal of Chemical Physics
, vol.113
, Issue.1
, pp. 18-35
-
-
Kowalski, K.1
Piecuch, P.2
-
49
-
-
0000659760
-
2
-
DOI 10.1016/S0009-2614(01)00730-8, PII S0009261401007308
-
K. Kowalski and P. Piecuch, Chem. Phys. Lett. 0009-2614 344, 165 (2001) 10.1016/S0009-2614(01)00730-8; (Pubitemid 33640187)
-
(2001)
Chemical Physics Letters
, vol.344
, Issue.1-2
, pp. 165-175
-
-
Kowalski, K.1
Piecuch, P.2
-
50
-
-
0001653540
-
2 ? The renormalized CCSDT(Q) study
-
DOI 10.1016/S0009-2614(01)00759-X, PII S000926140100759X
-
P. Piecuch, S. A. Kucharski, and K. Kowalski, Chem. Phys. Lett. 0009-2614 344, 176 (2001) 10.1016/S0009-2614(01)00759-X; (Pubitemid 33640188)
-
(2001)
Chemical Physics Letters
, vol.344
, Issue.1-2
, pp. 176-184
-
-
Piecuch, P.1
Kucharski, S.A.2
Kowalski, K.3
-
52
-
-
11944270955
-
Method of moments of coupled-cluster equations: A new formalism for designing accurate electronic structure methods for ground and excited states
-
DOI 10.1007/s00214-004-0567-2
-
P. Piecuch, K. Kowalski, I. S. O. Pimienta, P. D. Fan, M. Lodriguito, M. J. Mcguire, S. A. Kucharski, T. Kuś, and M. Musia, Theor. Chem. Acc. 1432-881X 112, 349 (2004) 10.1007/s00214-004-0567-2; (Pubitemid 40100841)
-
(2004)
Theoretical Chemistry Accounts
, vol.112
, Issue.5-6
, pp. 349-393
-
-
Piecuch, P.1
Kowalski, K.2
Pimienta, I.S.O.3
Fan, P.-D.4
Lodriguito, M.5
McGuire, M.J.6
Kucharski, S.A.7
Kus, T.8
Musial, M.9
-
53
-
-
7044237409
-
-
1089-5639 10.1021/jp048880h
-
M. J. McGuire, P. Piecuch, K. Kowalski, S. A. Kucharski, and M. Musial, J. Phys. Chem. A 1089-5639 108, 8878 (2004). 10.1021/jp048880h
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 8878
-
-
McGuire, M.J.1
Piecuch, P.2
Kowalski, K.3
Kucharski, S.A.4
Musial, M.5
-
54
-
-
22944465066
-
Extensive generalization of renormalized coupled-cluster methods
-
DOI 10.1063/1.1848093, 074107
-
K. Kowalski and P. Piecuch, J. Chem. Phys. 0021-9606 122, 074107 (2005) 10.1063/1.1848093; (Pubitemid 41042201)
-
(2005)
Journal of Chemical Physics
, vol.122
, Issue.7
, pp. 1-12
-
-
Kowalski, K.1
Piecuch, P.2
-
55
-
-
22844439181
-
Implementation of the locally renormalized CCSD(T) approaches for arbitrary reference function
-
DOI 10.1063/1.1944723, 014102
-
K. Kowalski, J. Chem. Phys. 0021-9606 123, 014102 (2005). 10.1063/1.1944723 (Pubitemid 41037042)
-
(2005)
Journal of Chemical Physics
, vol.123
, Issue.1
, pp. 1-9
-
-
Kowalski, K.1
-
56
-
-
29144514711
-
-
0021-9606. 10.1063/1.2137318
-
P. Piecuch and M. Woch, J. Chem. Phys. 0021-9606 123, 224105 (2005). 10.1063/1.2137318
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 224105
-
-
Piecuch, P.1
Woch, M.2
-
57
-
-
31044441164
-
Single-reference, size-extensive, non-iterative coupled-cluster approaches to bond breaking and biradicals
-
DOI 10.1016/j.cplett.2005.10.116, PII S0009261405016672
-
P. Piecuch, M. Woch, J. R. Gour, and A. Kinal, Chem. Phys. Lett. 0009-2614 418, 467 (2006). 10.1016/j.cplett.2005.10.116 (Pubitemid 43121301)
-
(2006)
Chemical Physics Letters
, vol.418
, Issue.4-6
, pp. 467-474
-
-
Piecuch, P.1
Wloch, M.2
Gour, J.R.3
Kinal, A.4
-
58
-
-
33750391653
-
2 models
-
DOI 10.1021/jp064232h
-
C. J. Cramer, A. Kinal, M. Woch, P. Piecuch, and L. Gagliardi, J. Phys. Chem. A 1089-5639 110, 11557 (2006). 10.1021/jp064232h (Pubitemid 44641858)
-
(2006)
Journal of Physical Chemistry A
, vol.110
, Issue.40
, pp. 11557-11568
-
-
Cramer, C.J.1
Kinal, A.2
Wloch, M.3
Piecuch, P.4
Gagliardi, L.5
-
59
-
-
36348992572
-
Extension of the renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed hamiltonian to open-shell systems: A benchmark study
-
DOI 10.1021/jp072535l
-
M. Woch, J. R. Gour, and P. Piecuch, J. Phys. Chem. A 1089-5639 111, 11359 (2007). 10.1021/jp072535l (Pubitemid 350153481)
-
(2007)
Journal of Physical Chemistry A
, vol.111
, Issue.44
, pp. 11359-11382
-
-
Wloch, M.1
Gour, J.R.2
Piecuch, P.3
-
60
-
-
33644804094
-
2 torture track: Mechanistic implications for oxytyrosinase and small-molecule analogues
-
DOI 10.1021/jp056791e
-
C. J. Cramer, M. Woch, P. Piecuch, C. Puzzarini, and L. Gagliardi, J. Phys. Chem. A 1089-5639 110, 1991 (2006) 10.1021/jp056791e; (Pubitemid 43348446)
-
(2006)
Journal of Physical Chemistry A
, vol.110
, Issue.5
, pp. 1991-2004
-
-
Cramer, C.J.1
Wloch, M.2
Piecuch, P.3
Puzzarini, C.4
Gagliardi, L.5
-
61
-
-
57149142932
-
-
1089-5639 10.1021/jp806029z
-
Y. B. Ge, M. S. Gordon, P. Piecuch, M. Woch, and J. R. Gour, J. Phys. Chem. A 1089-5639 112, 11873 (2008). 10.1021/jp806029z
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 11873
-
-
Ge, Y.B.1
Gordon, M.S.2
Piecuch, P.3
Woch, M.4
Gour, J.R.5
-
62
-
-
48749092040
-
-
0009-2614. 10.1016/j.cplett.2008.07.004
-
X. Z. Li, J. R. Gour, J. Paldus, and P. Piecuch, Chem. Phys. Lett. 0009-2614 461, 321 (2008). 10.1016/j.cplett.2008.07.004
-
(2008)
Chem. Phys. Lett.
, vol.461
, pp. 321
-
-
Li, X.Z.1
Gour, J.R.2
Paldus, J.3
Piecuch, P.4
-
63
-
-
61449125104
-
-
0021-9606. 10.1063/1.3076138
-
K. Kowalski and P. D. Fan, J. Chem. Phys. 0021-9606 130, 084112 (2009). 10.1063/1.3076138
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 084112
-
-
Kowalski, K.1
Fan, P.D.2
-
67
-
-
65249105472
-
-
0021-9606. 10.1063/1.3115467
-
A. G. Taube and R. J. Bartlett, J. Chem. Phys. 0021-9606 130, 144112 (2009). 10.1063/1.3115467
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 144112
-
-
Taube, A.G.1
Bartlett, R.J.2
-
68
-
-
0003640980
-
-
SIAM Monographs on Mathematical Modeling and Computation, edited by P. C. Hansen (Society for Industrial and Applied Mathematics, Philadelphia, PA)
-
Rank-Deficient and Discrete Ill-Posed Problems: Numerical Aspects of Linear Inversion, SIAM Monographs on Mathematical Modeling and Computation, edited by, P. C. Hansen, (Society for Industrial and Applied Mathematics, Philadelphia, PA, 1998).
-
(1998)
Rank-deficient and Discrete Ill-posed Problems: Numerical Aspects of Linear Inversion
-
-
-
69
-
-
35949018809
-
-
1050-2947. 10.1103/PhysRevA.24.1668
-
B. Jeziorski and H. J. Monkhorst, Phys. Rev. A 1050-2947 24, 1668 (1981). 10.1103/PhysRevA.24.1668
-
(1981)
Phys. Rev. A
, vol.24
, pp. 1668
-
-
Jeziorski, B.1
Monkhorst, H.J.2
-
73
-
-
0001743489
-
-
0040-5744 10.1007/BF01117417;
-
A. Balková, S. A. Kucharski, L. Meissner, and R. J. Bartlett, Theor. Chim. Acta 0040-5744 80, 335 (1991) 10.1007/BF01117417;
-
(1991)
Theor. Chim. Acta
, vol.80
, pp. 335
-
-
Balková, A.1
-
74
-
-
0001719140
-
-
0021-9606 10.1063/1.463931
-
S. A. Kucharski, A. Balkova, P. G. Szalay, and R. J. Bartlett, J. Chem. Phys. 0021-9606 97, 4289 (1992) 10.1063/1.463931;
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 4289
-
-
Kucharski, S.A.1
Balkova, A.2
Szalay, P.G.3
Bartlett, R.J.4
-
76
-
-
4244103490
-
-
1050-2947 10.1103/PhysRevA.47.2738
-
J. Paldus, P. Piecuch, L. Pylypow, and B. Jeziorski, Phys. Rev. A 1050-2947 47, 2738 (1993) 10.1103/PhysRevA.47.2738;
-
(1993)
Phys. Rev. A
, vol.47
, pp. 2738
-
-
Paldus, J.1
Piecuch, P.2
Pylypow, L.3
Jeziorski, B.4
-
77
-
-
0000836282
-
-
1050-2947 10.1103/PhysRevA.49.3479
-
P. Piecuch and J. Paldus, Phys. Rev. A 1050-2947 49, 3479 (1994) 10.1103/PhysRevA.49.3479;
-
(1994)
Phys. Rev. A
, vol.49
, pp. 3479
-
-
Piecuch, P.1
Paldus, J.2
-
78
-
-
0000377273
-
-
0021-9606 10.1063/1.467304
-
P. Piecuch and J. Paldus, J. Chem. Phys. 0021-9606 101, 5875 (1994). 10.1063/1.467304
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 5875
-
-
Piecuch, P.1
Paldus, J.2
-
79
-
-
0141921915
-
-
0021-9606 10.1063/1.1599283
-
X. Z. Li and J. Paldus, J. Chem. Phys. 0021-9606 119, 5320 (2003) 10.1063/1.1599283;
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 5320
-
-
Li, X.Z.1
Paldus, J.2
-
80
-
-
1942534985
-
-
0021-9606 10.1063/1.1650327
-
X. Z. Li and J. Paldus, J. Chem. Phys. 0021-9606 120, 5890 (2004). 10.1063/1.1650327
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 5890
-
-
Li, X.Z.1
Paldus, J.2
-
81
-
-
0343780436
-
-
1050-2947 10.1103/PhysRevA.61.052506
-
K. Kowalski and P. Piecuch, Phys. Rev. A 1050-2947 61, 052506 (2000) 10.1103/PhysRevA.61.052506;
-
(2000)
Phys. Rev. A
, vol.61
, pp. 052506
-
-
Kowalski, K.1
Piecuch, P.2
-
83
-
-
10944249656
-
New classes of non-iterative energy corrections to multi-reference coupled-cluster energies
-
DOI 10.1080/00268970412331292867
-
K. Kowalski and P. Piecuch, Mol. Phys. 0026-8976 102, 2425 (2004). 10.1080/00268970412331292867 (Pubitemid 40015604)
-
(2004)
Molecular Physics
, vol.102
, Issue.23-24
, pp. 2425-2449
-
-
Kowalski, K.1
Piecuch, P.2
-
85
-
-
40849126881
-
-
0021-9606 10.1063/1.2832865
-
O. Demel and J. Pittner, J. Chem. Phys. 0021-9606 128, 104108 (2008). 10.1063/1.2832865
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 104108
-
-
Demel, O.1
Pittner, J.2
-
88
-
-
26444462588
-
An exponential multireference wave-function Ansatz
-
DOI 10.1063/1.1953407, 084102
-
M. Hanrath, J. Chem. Phys. 0021-9606 123, 084102 (2005) 10.1063/1.1953407; (Pubitemid 41417640)
-
(2005)
Journal of Chemical Physics
, vol.123
, Issue.8
, pp. 1-12
-
-
Hanrath, M.1
-
89
-
-
33644745084
-
Initial applications of an exponential multi-reference wavefunction ansatz
-
DOI 10.1016/j.cplett.2006.01.014, PII S000926140600056X
-
M. Hanrath, Chem. Phys. Lett. 0009-2614 420, 426 (2006). 10.1016/j.cplett.2006.01.014 (Pubitemid 43336396)
-
(2006)
Chemical Physics Letters
, vol.420
, Issue.4-6
, pp. 426-431
-
-
Hanrath, M.1
-
91
-
-
41549112446
-
-
0021-9606 10.1063/1.2834927
-
F. A. Evangelista, A. C. Simmonett, W. D. Allen, H. F. Schaefer, and J. Gauss, J. Chem. Phys. 0021-9606 128, 124104 (2008). 10.1063/1.2834927
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 124104
-
-
Evangelista, F.A.1
Simmonett, A.C.2
Allen, W.D.3
Schaefer, H.F.4
Gauss, J.5
-
92
-
-
0346900424
-
-
0021-9606 10.1063/1.474289
-
X. Z. Li and J. Paldus, J. Chem. Phys. 0021-9606 107, 6257 (1997) 10.1063/1.474289;
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 6257
-
-
Li, X.Z.1
Paldus, J.2
-
93
-
-
0012021002
-
-
0021-9606 10.1063/1.475425
-
X. Z. Li and J. Paldus, J. Chem. Phys. 0021-9606 108, 637 (1998) 10.1063/1.475425;
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 637
-
-
Li, X.Z.1
Paldus, J.2
-
94
-
-
0001010907
-
-
0009-2614 10.1016/S0009-2614(97)01132-9
-
X. Z. Li and J. Paldus, Chem. Phys. Lett. 0009-2614 286, 145 (1998) 10.1016/S0009-2614(97)01132-9;
-
(1998)
Chem. Phys. Lett.
, vol.286
, pp. 145
-
-
Li, X.Z.1
Paldus, J.2
-
95
-
-
0000909561
-
-
0021-9606 10.1063/1.477926
-
X. Z. Li and J. Paldus, J. Chem. Phys. 0021-9606 110, 2844 (1999) 10.1063/1.477926;
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 2844
-
-
Li, X.Z.1
Paldus, J.2
-
96
-
-
0034506256
-
2
-
DOI 10.1063/1.1323260
-
X. Z. Li and J. Paldus, J. Chem. Phys. 0021-9606 113, 9966 (2000) 10.1063/1.1323260; (Pubitemid 32076891)
-
(2000)
Journal of Chemical Physics
, vol.113
, Issue.22
, pp. 9966-9977
-
-
Li, X.1
Paldus, J.2
-
97
-
-
0034692148
-
Reduced multireference coupled cluster method IV: Open-shell systems
-
DOI 10.1080/00268970050080546, In Honour of Charlotte Froese Fischer On teh Occasion of her Seventieth Birthday
-
X. Z. Li and J. Paldus, Mol. Phys. 0026-8976 98, 1185 (2000). 10.1080/00268970050080546 (Pubitemid 35381945)
-
(2000)
Molecular Physics
, vol.98
, Issue.16
, pp. 1185-1199
-
-
Li, X.1
Paldus, J.2
-
101
-
-
0343532153
-
-
0021-9606. 10.1063/1.449067
-
M. Urban, J. Noga, S. J. Cole, and R. J. Bartlett, J. Chem. Phys. 0021-9606 83, 4041 (1985). 10.1063/1.449067
-
(1985)
J. Chem. Phys.
, vol.83
, pp. 4041
-
-
Urban, M.1
Noga, J.2
Cole, S.J.3
Bartlett, R.J.4
-
102
-
-
0345566357
-
-
1089-5639 10.1021/jp034596z
-
S. Hirata, J. Phys. Chem. A 1089-5639 107, 9887 (2003) 10.1021/jp034596z;
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 9887
-
-
Hirata, S.1
-
103
-
-
33747588828
-
Symbolic algebra in quantum chemistry
-
DOI 10.1007/s00214-005-0029-5
-
S. Hirata, Theor. Chem. Acc. 1432-881X 116, 2 (2006). 10.1007/s00214-005-0029-5 (Pubitemid 44318411)
-
(2006)
Theoretical Chemistry Accounts
, vol.116
, Issue.1-3
, pp. 2-17
-
-
Hirata, S.1
-
104
-
-
28944448300
-
-
0021-9606. 10.1063/1.1674408
-
T. H. Dunning, J. Chem. Phys. 0021-9606 53, 2823 (1970). 10.1063/1.1674408
-
(1970)
J. Chem. Phys.
, vol.53
, pp. 2823
-
-
Dunning, T.H.1
-
105
-
-
33746614482
-
-
0021-9606. 10.1063/1.456153
-
T. H. Dunning, J. Chem. Phys. 0021-9606 90, 1007 (1989). 10.1063/1.456153
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007
-
-
Dunning, T.H.1
-
107
-
-
26444474547
-
-
0021-9606. 10.1063/1.466439
-
D. E. Woon and T. H. Dunning, J. Chem. Phys. 0021-9606 100, 2975 (1994). 10.1063/1.466439
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 2975
-
-
Woon, D.E.1
Dunning, T.H.2
-
108
-
-
0001377168
-
-
0021-9606 10.1063/1.458458
-
J. Almlof and P. R. Taylor, J. Chem. Phys. 0021-9606 92, 551 (1990) 10.1063/1.458458;
-
(1990)
J. Chem. Phys.
, vol.92
, pp. 551
-
-
Almlof, J.1
Taylor, P.R.2
-
110
-
-
36549092221
-
-
0021-9606. 10.1063/1.452353
-
J. Noga and R. J. Bartlett, J. Chem. Phys. 0021-9606 86, 7041 (1987). 10.1063/1.452353
-
(1987)
J. Chem. Phys.
, vol.86
, pp. 7041
-
-
Noga, J.1
Bartlett, R.J.2
-
111
-
-
0004436739
-
-
0009-2614. 10.1016/0009-2614(88)80110-6
-
G. E. Scuseria and H. F. Schaefer, Chem. Phys. Lett. 0009-2614 152, 382 (1988). 10.1016/0009-2614(88)80110-6
-
(1988)
Chem. Phys. Lett.
, vol.152
, pp. 382
-
-
Scuseria, G.E.1
Schaefer, H.F.2
-
113
-
-
4243366399
-
-
0021-9606. 10.1063/1.471518
-
J. Olsen, P. Jørgensen, H. Koch, A. Balkova, and R. J. Bartlett, J. Chem. Phys. 0021-9606 104, 8007 (1996). 10.1063/1.471518
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 8007
-
-
Olsen, J.1
Jørgensen, P.2
Koch, H.3
Balkova, A.4
Bartlett, R.J.5
-
114
-
-
17544366104
-
Combined coupled-cluster and many-body perturbation theories
-
DOI 10.1063/1.1814932
-
S. Hirata, P. -D. Fan, A. A. Auer, M. Nooijen, and P. Piecuch, J. Chem. Phys. 0021-9606 121, 12197 (2004). 10.1063/1.1814932 (Pubitemid 41041578)
-
(2004)
Journal of Chemical Physics
, vol.121
, Issue.24
, pp. 12197-12207
-
-
Hirata, S.1
Fan, P.-D.2
Auer, A.A.3
Nooijen, M.4
Piecuch, P.5
-
116
-
-
0001652762
-
Development and assessment of new exchange-correlation functionals
-
DOI 10.1063/1.477267, PII S0021960698309381
-
F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy, J. Chem. Phys. 0021-9606 109, 6264 (1998) 10.1063/1.477267; (Pubitemid 128674334)
-
(1998)
Journal of Chemical Physics
, vol.109
, Issue.15
, pp. 6264-6271
-
-
Hamprecht, F.A.1
Cohen, A.J.2
Tozer, D.J.3
Handy, N.C.4
-
117
-
-
0001475454
-
-
0021-9606 10.1063/1.478522
-
C. Adamo and V. Barone, J. Chem. Phys. 0021-9606 110, 6158 (1999) 10.1063/1.478522;
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 6158
-
-
Adamo, C.1
Barone, V.2
-
118
-
-
0347319419
-
-
0021-9606 10.1063/1.1626543
-
V. Staroverov, G. Scuseria, J. Tao, and J. P. Perdew, J. Chem. Phys. 0021-9606 119, 12129 (2003) 10.1063/1.1626543;
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 12129
-
-
Staroverov, V.1
Scuseria, G.2
Tao, J.3
Perdew, J.P.4
-
119
-
-
31544458461
-
The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry
-
DOI 10.1063/1.2162161, 044103
-
F. Furche and J. P. Perdew, J. Chem. Phys. 0021-9606 124, 044103 (2006). 10.1063/1.2162161 (Pubitemid 43166301)
-
(2006)
Journal of Chemical Physics
, vol.124
, Issue.4
, pp. 1-27
-
-
Furche, F.1
Perdew, J.P.2
-
121
-
-
11744301188
-
-
0009-2614 10.1016/0009-2614(88)87412-8
-
P. J. Knowles and H. -J. Werner, Chem. Phys. Lett. 0009-2614 145, 514 (1988). 10.1016/0009-2614(88)87412-8
-
(1988)
Chem. Phys. Lett.
, vol.145
, pp. 514
-
-
Knowles, P.J.1
Werner, -J.H.2
-
122
-
-
0000627415
-
-
0022-3654. 10.1021/j100106a010
-
C. W. Bauschlicher, S. R. Langhoff, H. Partridge, and M. Sodupe, J. Phys. Chem. 0022-3654 97, 856 (1993). 10.1021/j100106a010
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 856
-
-
Bauschlicher, C.W.1
Langhoff, S.R.2
Partridge, H.3
Sodupe, M.4
-
123
-
-
0000769388
-
-
1089-5639. 10.1021/jp970019x
-
A. Citra, G. V. Chertihin, L. Andrews, and M. Neurock, J. Phys. Chem. A 1089-5639 101, 3109 (1997). 10.1021/jp970019x
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 3109
-
-
Citra, A.1
Chertihin, G.V.2
Andrews, L.3
Neurock, M.4
-
124
-
-
0000015248
-
-
0022-3654
-
C. W. Bauschlicher, M. Zhou, L. Andrews, J. R. T. Johnson, I. Panas, A. Snis, and B. O. Roos, J. Phys. Chem. 0022-3654 103, 5463 (1999).
-
(1999)
J. Phys. Chem.
, vol.103
, pp. 5463
-
-
Bauschlicher, C.W.1
Zhou, M.2
Andrews, L.3
Johnson, J.R.T.4
Panas, I.5
Snis, A.6
Roos, B.O.7
-
125
-
-
0034514386
-
Systematic study of oxo, peroxo, and superoxo isomers of 3d-metal dioxides and their anions
-
DOI 10.1021/jp002252s
-
G. L. Gutsev, B. K. Rao, and P. Jena, J. Phys. Chem. A 1089-5639 104, 11961 (2000). 10.1021/jp002252s (Pubitemid 32087839)
-
(2000)
Journal of Physical Chemistry A
, vol.104
, Issue.51
, pp. 11961-11971
-
-
Gutsev, G.L.1
Rao, B.K.2
Jena, P.3
-
126
-
-
0038637893
-
-
0021-9606. 10.1063/1.1559917
-
K. Deng, J. Yang, and Q. Zhu, J. Chem. Phys. 0021-9606 118, 6868 (2003). 10.1063/1.1559917
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 6868
-
-
Deng, K.1
Yang, J.2
Zhu, Q.3
-
127
-
-
2342488216
-
-
1089-5639. 10.1021/jp030960i
-
C. W. Bauschlicher, J. Phys. Chem. A 1089-5639 108, 2871 (2004). 10.1021/jp030960i
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 2871
-
-
Bauschlicher, C.W.1
-
128
-
-
33748050761
-
2 system
-
DOI 10.1016/j.cplett.2006.07.075, PII S0009261406010967
-
J. Song, E. Apra, Y. G. Khalt, M. R. Hoffmann, and K. Kowalski, Chem. Phys. Lett. 0009-2614 428, 277 (2006). 10.1016/j.cplett.2006.07.075 (Pubitemid 44301089)
-
(2006)
Chemical Physics Letters
, vol.428
, Issue.4-6
, pp. 277-282
-
-
Song, J.1
Apra, E.2
Khait, Y.G.3
Hoffmann, M.R.4
Kowalski, K.5
-
130
-
-
0000189651
-
-
0021-9606. 10.1063/1.464913
-
A. D. Becke, J. Chem. Phys. 0021-9606 98, 5648 (1993). 10.1063/1.464913
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648
-
-
Becke, A.D.1
-
132
-
-
0000730887
-
-
1089-5647. 10.1021/jp9717655
-
T. Fox and P. A. Kollman, J. Phys. Chem. B 1089-5647 102, 8070 (1998). 10.1021/jp9717655
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 8070
-
-
Fox, T.1
Kollman, P.A.2
|