-
1
-
-
0001039562
-
-
edited by D. R. Yarkony (World Scientific, Singapore), Vol., 10.1142/9789812832115-0005
-
R. J. Bartlett, in Modern Electronic Structure Theory, edited by, D. R. Yarkony, (World Scientific, Singapore, 1995), Vol. 1, pp. 1047-1131. 10.1142/9789812832115-0005
-
(1995)
Modern Electronic Structure Theory
, vol.1
, pp. 1047-1131
-
-
Bartlett, R.J.1
-
2
-
-
22844457256
-
-
ADCPAA 0065-2385,. 10.1002/9780470141694.ch1
-
J. Paldus and X. Li, Adv. Chem. Phys. ADCPAA 0065-2385 110, 1 (1999). 10.1002/9780470141694.ch1
-
(1999)
Adv. Chem. Phys.
, vol.110
, pp. 1
-
-
Paldus, J.1
Li, X.2
-
3
-
-
84855334530
-
-
in, edited by K. B. Lipkowitz and D. B. Boyd (Wiley, New York), Vol., 10.1002/9780470125915.ch2
-
T. D. Crawford and H. F. Schaefer III, in Reviews of Computational Chemistry, edited by, K. B. Lipkowitz, and, D. B. Boyd, (Wiley, New York, 2000), Vol. 14, pp. 33-136. 10.1002/9780470125915.ch2
-
(2000)
Reviews of Computational Chemistry
, vol.14
, pp. 33-136
-
-
Crawford, T.D.1
Schaefer III, H.F.2
-
4
-
-
0041992296
-
-
in, edited by S. Wilson (Wiley, Chichester), Vol., Cha, Pt. 3
-
J. Paldus, in Handbook of Molecular Physics and Quantum Chemistry, edited by, S. Wilson, (Wiley, Chichester, 2003), Vol. 2, Chap., Pt. 3, pp. 272-313.
-
(2003)
Handbook of Molecular Physics and Quantum Chemistry
, vol.2
, pp. 272-313
-
-
Paldus, J.1
-
5
-
-
33847389465
-
Coupled-cluster theory in quantum chemistry
-
DOI 10.1103/RevModPhys.79.291
-
R. J. Bartlett and M. Musia, Rev. Mod. Phys. RMPHAT 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
-
7
-
-
74549187742
-
-
edited by P. Čársky, J. Paldus, and J. Pittner (Springer, Berlin)
-
Recent Progress in Coupled Cluster Methods: Theory and Applications, edited by, P. Čársky, J. Paldus, and, J. Pittner, (Springer, Berlin, 2010).
-
(2010)
Recent Progress in Coupled Cluster Methods: Theory and Applications
-
-
-
8
-
-
84885151713
-
-
in, edited by C. E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria (Elsevier, Amsterdam), Cha, 10.1016/B978-044451719-7/50050-0
-
J. Paldus, in Theory and Applications of Computational Chemistry: The First Forty Years, edited by, C. E. Dykstra, G. Frenking, K. S. Kim, and, G. E. Scuseria, (Elsevier, Amsterdam, 2005), Chap., pp. 115-147. 10.1016/B978- 044451719-7/50050-0
-
(2005)
Theory and Applications of Computational Chemistry: The First Forty Years
, pp. 115-147
-
-
Paldus, J.1
-
9
-
-
84885145606
-
-
in, edited by C. E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria (Elsevier, Amsterdam), Cha, 10.1016/B978-044451719-7/50085-8
-
R. J. Bartlett, in Theory and Applications of Computational Chemistry: The First Forty Years, edited by, C. E. Dykstra, G. Frenking, K. S. Kim, and, G. E. Scuseria, (Elsevier, Amsterdam, 2005), Chap., pp. 1191-1221. 10.1016/B978-044451719-7/50085-8
-
(2005)
Theory and Applications of Computational Chemistry: The First Forty Years
, pp. 1191-1221
-
-
Bartlett, R.J.1
-
10
-
-
29144514711
-
Renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed Hamiltonian
-
DOI 10.1063/1.2137318, 224105
-
P. Piecuch and M. Woch, J. Chem. Phys. JCPSA6 0021-9606 123, 224105 (2005). 10.1063/1.2137318 (Pubitemid 41816305)
-
(2005)
Journal of Chemical Physics
, vol.123
, Issue.22
, pp. 1-10
-
-
Piecuch, P.1
Wloch, M.2
-
11
-
-
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. CHPLBC 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
-
12
-
-
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 JPCAFH 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
-
13
-
-
0000022492
-
-
JCPSA6 0021-9606,. 10.1063/1.475961
-
S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 108, 5243 (1998). 10.1063/1.475961
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 5243
-
-
Kucharski, S.A.1
Bartlett, R.J.2
-
14
-
-
38849092716
-
Improving upon CCSD(T): CCSD (T). I. Potential energy surfaces
-
DOI 10.1063/1.2830236
-
A. G. Taube and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 128, 044110 (2008). 10.1063/1.2830236 (Pubitemid 351191590)
-
(2008)
Journal of Chemical Physics
, vol.128
, Issue.4
, pp. 044110
-
-
Taube, A.G.1
Bartlett, R.J.2
-
15
-
-
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. JCPSA6 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
-
16
-
-
0000314129
-
-
JCPSA6 0021-9606,. 10.1063/1.460031
-
N. Oliphant and L. Adamowicz, J. Chem. Phys. JCPSA6 0021-9606 94, 1229 (1991). 10.1063/1.460031
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 1229
-
-
Oliphant, N.1
Adamowicz, L.2
-
17
-
-
0000369089
-
-
JCPSA6 0021-9606,. 10.1063/1.466179
-
P. Piecuch, N. Oliphant, and L. Adamowicz, J. Chem. Phys. JCPSA6 0021-9606 99, 1875 (1993). 10.1063/1.466179
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 1875
-
-
Piecuch, P.1
Oliphant, N.2
Adamowicz, L.3
-
18
-
-
0035827741
-
The active-space equation-of-motion coupled-cluster methods for excited electronic states: Full EOMCCSDt
-
DOI 10.1063/1.1378323
-
K. Kowalski and P. Piecuch, J. Chem. Phys. JCPSA6 0021-9606 115, 643 (2001). 10.1063/1.1378323 (Pubitemid 32680597)
-
(2001)
Journal of Chemical Physics
, vol.115
, Issue.2
, pp. 643-651
-
-
Kowalski, K.1
Piecuch, P.2
-
19
-
-
0037101073
-
-
JCPSA6 0021-9606,. 10.1063/1.1483856
-
M. Kállay, P. G. Szalay, and P. R. Surjan, J. Chem. Phys. JCPSA6 0021-9606 117, 980 (2002). 10.1063/1.1483856
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 980
-
-
Kállay, M.1
Szalay, P.G.2
Surjan, P.R.3
-
20
-
-
26444610057
-
Active-space equation-of-motion coupled-cluster methods for excited states of radicals and other open-shell systems: EA-EOMCCSDt and IP-EOMCCSDt
-
DOI 10.1063/1.2042452, 134113
-
J. R. Gour, P. Piecuch, and M. Woch, J. Chem. Phys. JCPSA6 0021-9606 123, 134113 (2005). 10.1063/1.2042452 (Pubitemid 41434701)
-
(2005)
Journal of Chemical Physics
, vol.123
, Issue.13
, pp. 1-14
-
-
Gour, J.R.1
Piecuch, P.2
Wloch, M.3
-
21
-
-
22944466115
-
Automated generation of coupled-cluster diagrams: Implementation in the multireference state-specific coupled-cluster approach with the complete-active-space reference
-
DOI 10.1063/1.1824897, 024108
-
D. I. Lyakh, V. V. Ivanov, and L. Adamowicz, J. Chem. Phys. JCPSA6 0021-9606 122, 024108 (2005). 10.1063/1.1824897 (Pubitemid 41047686)
-
(2005)
Journal of Chemical Physics
, vol.122
, Issue.2
, pp. 1-13
-
-
Lyakh, D.I.1
Ivanov, V.V.2
Adamowicz, L.3
-
22
-
-
39749112706
-
A generalization of the state-specific complete-active-space coupled-cluster method for calculating electronic excited states
-
DOI 10.1063/1.2828548
-
D. I. Lyakh, V. V. Ivanov, and L. Adamowicz, J. Chem. Phys. JCPSA6 0021-9606 128, 074101 (2008). 10.1063/1.2828548 (Pubitemid 351304937)
-
(2008)
Journal of Chemical Physics
, vol.128
, Issue.7
, pp. 074101
-
-
Lyakh, D.I.1
Ivanov, V.V.2
Adamowicz, L.3
-
23
-
-
79958810379
-
-
(Ref.), Cha
-
V. V. Ivanov, D. I. Lyakh, and L. Adamowicz, Recent Progress in Coupled Cluster Methods: Theory and Applications (Ref.), Chap., pp. 219-249.
-
Recent Progress in Coupled Cluster Methods: Theory and Applications
, pp. 219-249
-
-
Ivanov, V.V.1
Lyakh, D.I.2
Adamowicz, L.3
-
24
-
-
0346900424
-
-
JCPSA6 0021-9606,. 10.1063/1.474289
-
X. Li and J. Paldus, J. Chem. Phys. JCPSA6 0021-9606 107, 6257 (1997). 10.1063/1.474289
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 6257
-
-
Li, X.1
Paldus, J.2
-
25
-
-
0012021002
-
-
JCPSA6 0021-9606,. 10.1063/1.475425
-
X. Li and J. Paldus, J. Chem. Phys. JCPSA6 0021-9606 108, 637 (1998). 10.1063/1.475425
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 637
-
-
Li, X.1
Paldus, J.2
-
26
-
-
49349097994
-
-
JCPSA6 0021-9606,. 10.1063/1.2961033
-
X. Li and J. Paldus, J. Chem. Phys. JCPSA6 0021-9606 129, 054104 (2008). 10.1063/1.2961033
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 054104
-
-
Li, X.1
Paldus, J.2
-
27
-
-
0032568752
-
-
CHPLBC 0009-2614,. 10.1016/S0009-2614(98)00464-3
-
K. Kowalski and K. Jankowski, Chem. Phys. Lett. CHPLBC 0009-2614 290, 180 (1998). 10.1016/S0009-2614(98)00464-3
-
(1998)
Chem. Phys. Lett.
, vol.290
, pp. 180
-
-
Kowalski, K.1
Jankowski, K.2
-
28
-
-
0012126914
-
-
AQCHA9 0065-3276,. 10.1016/S0065-3276(08)60040-4
-
J. Paldus and J. Čížek, Adv. Quantum Chem. AQCHA9 0065-3276 9, 105 (1975). 10.1016/S0065-3276(08)60040-4
-
(1975)
Adv. Quantum Chem.
, vol.9
, pp. 105
-
-
Paldus, J.1
Čížek, J.2
-
29
-
-
84987143376
-
-
IJQCB2 0020-7608,. 10.1002/qua.560260826
-
H. Sekino and R. J. Bartlett, Int. J. Quantum Chem. IJQCB2 0020-7608 26, 255 (1984). 10.1002/qua.560260826
-
(1984)
Int. J. Quantum Chem.
, vol.26
, pp. 255
-
-
Sekino, H.1
Bartlett, R.J.2
-
30
-
-
4243864319
-
-
CHPLBC 0009-2614,. 10.1016/0009-2614(89)85202-9
-
J. Geertsen, M. Rittby, and R. J. Bartlett, Chem. Phys. Lett. CHPLBC 0009-2614 164, 57 (1989). 10.1016/0009-2614(89)85202-9
-
(1989)
Chem. Phys. Lett.
, vol.164
, pp. 57
-
-
Geertsen, J.1
Rittby, M.2
Bartlett, R.J.3
-
31
-
-
26144450008
-
-
CHPLBC 0009-2614,. 10.1016/0009-2614(93)89023-B
-
D. C. Comeau and R. J. Bartlett, Chem. Phys. Lett. CHPLBC 0009-2614 207, 414 (1993). 10.1016/0009-2614(93)89023-B
-
(1993)
Chem. Phys. Lett.
, vol.207
, pp. 414
-
-
Comeau, D.C.1
Bartlett, R.J.2
-
32
-
-
36448999950
-
-
JCPSA6 0021-9606,. 10.1063/1.464746
-
J. F. Stanton and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 98, 7029 (1993). 10.1063/1.464746
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 7029
-
-
Stanton, J.F.1
Bartlett, R.J.2
-
33
-
-
70349694531
-
-
IJQCB2 0020-7608,. 10.1002/qua.22367
-
P. Piecuch, J. R. Gour, and M. Woch, Int. J. Quantum Chem. IJQCB2 0020-7608 109, 3268 (2009). 10.1002/qua.22367
-
(2009)
Int. J. Quantum Chem.
, vol.109
, pp. 3268
-
-
Piecuch, P.1
Gour, J.R.2
Woch, M.3
-
34
-
-
37549014315
-
Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: The Hitchhiker's guide to fock space
-
DOI 10.1146/annurev.physchem.59.032607.093602
-
A. I. Krylov, Annu. Rev. Phys. Chem. ARPLAP 0066-426X 59, 433 (2008). 10.1146/annurev.physchem.59.032607.093602 (Pubitemid 351703394)
-
(2008)
Annual Review of Physical Chemistry
, vol.59
, pp. 433-462
-
-
Krylov, A.I.1
-
35
-
-
0000186252
-
-
in, edited by D. R. Yarkony (World Scientific, Singapore), Cha, 10.1142/9789812832115-0002
-
J. Olsen and P. Jørgensen, in Modern Electronic Structure Theory, Part II, edited by, D. R. Yarkony, (World Scientific, Singapore, 1995), Chap., pp. 857-990. 10.1142/9789812832115-0002
-
(1995)
Modern Electronic Structure Theory, Part II
, pp. 857-990
-
-
Olsen, J.1
Jørgensen, P.2
-
36
-
-
36749111718
-
-
JCPSA6 0021-9606,. 10.1063/1.436028
-
H. Nakatsuji and K. Hirao, J. Chem. Phys. JCPSA6 0021-9606 68, 2053 (1978). 10.1063/1.436028
-
(1978)
J. Chem. Phys.
, vol.68
, pp. 2053
-
-
Nakatsuji, H.1
Hirao, K.2
-
37
-
-
0002283055
-
-
in, edited by J. Leszczynski (World Scientific, Singapore), Vol., Cha
-
H. Nakatsuji, in Computational Chemistry: Reviews of Current Trends, edited by, J. Leszczynski, (World Scientific, Singapore, 1997), Vol. 2, Chap., pp. 62-124.
-
(1997)
Computational Chemistry: Reviews of Current Trends
, vol.2
, pp. 62-124
-
-
Nakatsuji, H.1
-
39
-
-
59349118495
-
-
JCPSA6 0021-9606,. 10.1063/1.3066652
-
D. Casanova, L. V. Slipchenko, A. I. Krylov, and M. Head-Gordon, J. Chem. Phys. JCPSA6 0021-9606 130, 044103 (2009). 10.1063/1.3066652
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 044103
-
-
Casanova, D.1
Slipchenko, L.V.2
Krylov, A.I.3
Head-Gordon, M.4
-
40
-
-
0034225046
-
-
JCPSA6 0021-9606,. 10.1063/1.481828
-
M. Nooijen and V. Lotrich, J. Chem. Phys. JCPSA6 0021-9606 113, 494 (2000). 10.1063/1.481828
-
(2000)
J. Chem. Phys.
, vol.113
, pp. 494
-
-
Nooijen, M.1
Lotrich, V.2
-
41
-
-
57149124103
-
-
JPCAFH 1089-5639,. 10.1021/jp800577q
-
O. Demel, K. R. Shamasundar, L. Kong, and M. Nooijen, J. Phys. Chem. A JPCAFH 1089-5639 112, 11895 (2008). 10.1021/jp800577q
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 11895
-
-
Demel, O.1
Shamasundar, K.R.2
Kong, L.3
Nooijen, M.4
-
42
-
-
0035829678
-
Coupled-cluster theory for excited electronic states: The full equation-of-motion coupled-cluster single, double, and triple excitation method
-
DOI 10.1063/1.1416173
-
S. A. Kucharski, M. Woch, M. Musia, and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 115, 8263 (2001). 10.1063/1.1416173 (Pubitemid 33084365)
-
(2001)
Journal of Chemical Physics
, vol.115
, Issue.18
, pp. 8263-8266
-
-
Kucharski, S.A.1
Wloch, M.2
Musial, M.3
Bartlett, R.J.4
-
43
-
-
70349610432
-
-
JCPSA6 0021-9606,. 10.1063/1.3236843
-
T. Kuś and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 131, 124310 (2009). 10.1063/1.3236843
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 124310
-
-
Kuś, T.1
Bartlett, R.J.2
-
44
-
-
34247584617
-
Active-space symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster methods for high accuracy calculations of potential energy surfaces of radicals
-
DOI 10.1063/1.2723121
-
Y. Ohtsuka, P. Piecuch, J. R. Gour, M. Ehara, and H. Nakatsuji, J. Chem. Phys. JCPSA6 0021-9606 126, 164111 (2007). 10.1063/1.2723121 (Pubitemid 46685441)
-
(2007)
Journal of Chemical Physics
, vol.126
, Issue.16
, pp. 164111
-
-
Ohtsuka, Y.1
Piecuch, P.2
Gour, J.R.3
Ehara, M.4
Nakatsuji, H.5
-
45
-
-
34548406599
-
Targeted excited state algorithms
-
DOI 10.1063/1.2768360
-
J. J. Dorando, J. Hachmann, and G. K.-L. Chan, J. Chem. Phys. JCPSA6 0021-9606 127, 084109 (2007). 10.1063/1.2768360 (Pubitemid 47352504)
-
(2007)
Journal of Chemical Physics
, vol.127
, Issue.8
, pp. 084109
-
-
Dorando, J.J.1
Hachmann, J.2
Chan, G.K.-L.3
-
46
-
-
0002232881
-
-
in, NATO Advanced Studies Institute, Series B: Physics Vol., edited by S. Wilson and G. H. F. Diercksen (Plenum, New York)
-
J. Paldus, in Methods in Computational Molecular Physics, NATO Advanced Studies Institute, Series B: Physics Vol. 293, edited by, S. Wilson, and, G. H. F. Diercksen, (Plenum, New York, 1992), pp. 99-194.
-
(1992)
Methods in Computational Molecular Physics
, vol.293
, pp. 99-194
-
-
Paldus, J.1
-
47
-
-
0000738543
-
-
in, NATO Advanced Studies Institute, Series B: Physics Vol., edited by G. L. Malli (Plenum, New York)
-
J. Paldus, in Relativistic and Electron Correlation Effects in Molecules and Solids, NATO Advanced Studies Institute, Series B: Physics Vol. 318, edited by, G. L. Malli, (Plenum, New York, 1994), pp. 207-282.
-
(1994)
Relativistic and Electron Correlation Effects in Molecules and Solids
, vol.318
, pp. 207-282
-
-
Paldus, J.1
-
49
-
-
0002991028
-
-
PRPLCM 0370-1573,. 10.1016/0370-1573(87)90073-1
-
I. Lindgren and D. Mukherjee, Phys. Rep. PRPLCM 0370-1573 151, 93 (1987). 10.1016/0370-1573(87)90073-1
-
(1987)
Phys. Rep.
, vol.151
, pp. 93
-
-
Lindgren, I.1
Mukherjee, D.2
-
50
-
-
0001184207
-
-
JCPSA6 0021-9606,. 10.1063/1.455919
-
B. Jeziorski and J. Paldus, J. Chem. Phys. JCPSA6 0021-9606 90, 2714 (1989). 10.1063/1.455919
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 2714
-
-
Jeziorski, B.1
Paldus, J.2
-
52
-
-
35949018809
-
-
PLRAAN 1050-2947,. 10.1103/PhysRevA.24.1668
-
B. Jeziorski and H. J. Monkhorst, Phys. Rev. A PLRAAN 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
-
53
-
-
26444462588
-
An exponential multireference wave-function Ansatz
-
DOI 10.1063/1.1953407, 084102
-
M. Hanrath, J. Chem. Phys. JCPSA6 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
-
54
-
-
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. CHPLBC 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
-
55
-
-
42449128436
-
Higher excitations for an exponential multireference wavefunction Ansatz and single-reference based multireference coupled cluster Ansatz: Application to model systems H4, P4, and Be H2
-
DOI 10.1063/1.2899645
-
M. Hanrath, J. Chem. Phys. JCPSA6 0021-9606 128, 154118 (2008). 10.1063/1.2899645 (Pubitemid 351574620)
-
(2008)
Journal of Chemical Physics
, vol.128
, Issue.15
, pp. 154118
-
-
Hanrath, M.1
-
58
-
-
0001435137
-
-
AQCHA9 0065-3276,. 10.1016/S0065-3276(08)60507-9
-
U. S. Mahapatra, B. Datta, B. Bandyopadhyay, and D. Mukherjee, Adv. Quantum Chem. AQCHA9 0065-3276 30, 163 (1998). 10.1016/S0065-3276(08)60507-9
-
(1998)
Adv. Quantum Chem.
, vol.30
, pp. 163
-
-
Mahapatra, U.S.1
Datta, B.2
Bandyopadhyay, B.3
Mukherjee, D.4
-
59
-
-
0043056481
-
-
JCPSA6 0021-9606,. 10.1063/1.478523
-
U. S. Mahapatra, B. Datta, and D. Mukherjee, J. Chem. Phys. JCPSA6 0021-9606 110, 6171 (1999). 10.1063/1.478523
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 6171
-
-
Mahapatra, U.S.1
Datta, B.2
Mukherjee, D.3
-
60
-
-
0000574362
-
-
JCPSA6 0021-9606,. 10.1063/1.481395
-
S. Chattopadhyay, U. S. Mahapatra, and D. Mukherjee, J. Chem. Phys. JCPSA6 0021-9606 112, 7939 (2000). 10.1063/1.481395
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 7939
-
-
Chattopadhyay, S.1
Mahapatra, U.S.2
Mukherjee, D.3
-
61
-
-
1942534730
-
-
JCPSA6 0021-9606,. 10.1063/1.1650328
-
S. Chattopadhyay, D. Pahari, D. Mukherjee, and U. S. Mahapatra, J. Chem. Phys. JCPSA6 0021-9606 120, 5968 (2004). 10.1063/1.1650328
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 5968
-
-
Chattopadhyay, S.1
Pahari, D.2
Mukherjee, D.3
Mahapatra, U.S.4
-
62
-
-
0442311093
-
-
JPAMA4 0022-3700,. 10.1088/0953-4075/37/2/016
-
S. Chattopadhyay, P. Ghosh, and U. S. Mahapatra, J. Phys. B JPAMA4 0022-3700 37, 495 (2004). 10.1088/0953-4075/37/2/016
-
(2004)
J. Phys. B
, vol.37
, pp. 495
-
-
Chattopadhyay, S.1
Ghosh, P.2
Mahapatra, U.S.3
-
63
-
-
0006842423
-
-
in, edited by R. J. Bartlett (World Scientific, Singapore)
-
U. S. Mahapatra, B. Datta, and D. Mukherjee, in Recent Advances in Coupled Cluster Methods, edited by, R. J. Bartlett, (World Scientific, Singapore, 1997), pp. 155-181.
-
(1997)
Recent Advances in Coupled Cluster Methods
, pp. 155-181
-
-
Mahapatra, U.S.1
Datta, B.2
Mukherjee, D.3
-
64
-
-
33750147317
-
High-order excitations in state-universal and state-specific multireference coupled cluster theories: Model systems
-
DOI 10.1063/1.2357923
-
F. A. Evangelista, W. D. Allen, and H. F. Schaefer III, J. Chem. Phys. JCPSA6 0021-9606 125, 154113 (2006). 10.1063/1.2357923 (Pubitemid 44601787)
-
(2006)
Journal of Chemical Physics
, vol.125
, Issue.15
, pp. 154113
-
-
Evangelista, F.A.1
Allen, W.D.2
Schaefer III, H.F.3
-
65
-
-
34547179349
-
Coupling term derivation and general implementation of state-specific multireference coupled cluster theories
-
DOI 10.1063/1.2743014
-
F. A. Evangelista, W. D. Allen, and H. F. Schaefer III, J. Chem. Phys. JCPSA6 0021-9606 127, 024102 (2007). 10.1063/1.2743014 (Pubitemid 47114632)
-
(2007)
Journal of Chemical Physics
, vol.127
, Issue.2
, pp. 024102
-
-
Evangelista, F.A.1
Allen, W.D.2
Schaefer, H.F.3
-
66
-
-
41549112446
-
Triple excitations in state-specific multireference coupled cluster theory: Application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems
-
DOI 10.1063/1.2834927
-
F. A. Evangelista, A. C. Simmonett, W. D. Allen, H. F. Schaefer III, and J. Gauss, J. Chem. Phys. JCPSA6 0021-9606 128, 124104 (2008). 10.1063/1.2834927 (Pubitemid 351474061)
-
(2008)
Journal of Chemical Physics
, vol.128
, Issue.12
, pp. 124104
-
-
Evangelista, F.A.1
Simmonett, A.C.2
Allen, W.D.3
Schaefer, H.F.4
Gauss, J.5
-
67
-
-
77951670877
-
-
JCPSA6 0021-9606,. 10.1063/1.3376053
-
K. Bhaskaran-Nair, O. Demel, and J. Pittner, J. Chem. Phys. JCPSA6 0021-9606 132, 154105 (2010). 10.1063/1.3376053
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 154105
-
-
Bhaskaran-Nair, K.1
Demel, O.2
Pittner, J.3
-
68
-
-
74549187742
-
-
(Ref.), Cha
-
S. Das, S. Pathak, R. Maitra, and D. Mukherjee, Recent Progress in Coupled Cluster Methods: Theory and Applications (Ref.), Chap., pp. 57-77.
-
Recent Progress in Coupled Cluster Methods: Theory and Applications
, pp. 57-77
-
-
Das, S.1
Pathak, S.2
Maitra, R.3
Mukherjee, D.4
-
69
-
-
74549187742
-
-
(Ref.), Cha
-
J. Paldus, J. Pittner, and P. Čársky, Recent Progress in Coupled Cluster Methods: Theory and Applications (Ref.), Chap., pp. 455-489.
-
Recent Progress in Coupled Cluster Methods: Theory and Applications
, pp. 455-489
-
-
Paldus, J.1
Pittner, J.2
Čársky, P.3
-
70
-
-
77149151880
-
-
JCPSA6 0021-9606,. 10.1063/1.3310288
-
S. Das, D. Mukherjee, and M. Kállay, J. Chem. Phys. JCPSA6 0021-9606 132, 074103 (2010). 10.1063/1.3310288
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 074103
-
-
Das, S.1
Mukherjee, D.2
Kállay, M.3
-
71
-
-
0141921915
-
-
JCPSA6 0021-9606,. 10.1063/1.1599283
-
X. Li and J. Paldus, J. Chem. Phys. JCPSA6 0021-9606 119, 5320 (2003). 10.1063/1.1599283
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 5320
-
-
Li, X.1
Paldus, J.2
-
72
-
-
0141887375
-
-
JCPSA6 0021-9606,. 10.1063/1.1599335
-
X. Li and J. Paldus, J. Chem. Phys. JCPSA6 0021-9606 119, 5346 (2003). 10.1063/1.1599335
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 5346
-
-
Li, X.1
Paldus, J.2
-
73
-
-
4544234135
-
-
IJQCB2 0020-7608,. 10.1002/qua.20144
-
X. Li and J. Paldus, Int. J. Quantum Chem. IJQCB2 0020-7608 99, 914 (2004). 10.1002/qua.20144
-
(2004)
Int. J. Quantum Chem.
, vol.99
, pp. 914
-
-
Li, X.1
Paldus, J.2
-
74
-
-
3142713715
-
General-model-space state-universal coupled-cluster method: Diagrammatic approach
-
DOI 10.1023/B:JOMC.0000033257.87377.1f
-
J. Paldus, X. Li, and N. D. K. Petraco, J. Math. Chem. JMCHEG 0259-9791 35, 215 (2004). 10.1023/B:JOMC.0000033257.87377.1f (Pubitemid 38918914)
-
(2004)
Journal of Mathematical Chemistry
, vol.35
, Issue.3
, pp. 215-251
-
-
Paldus, J.1
Li, X.2
Petraco, N.D.K.3
-
75
-
-
33745612727
-
Diagonal perturbative triple corrections to the general-model-space state-universal coupled-cluster method: Are they warranted and useful?
-
DOI 10.1080/00268970600659560, PII W218183918421663
-
X. Li and J. Paldus, Mol. Phys. MOPHAM 0026-8976 104, 2047 (2006). 10.1080/00268970600659560 (Pubitemid 43982588)
-
(2006)
Molecular Physics
, vol.104
, Issue.13-14
, pp. 2047-2062
-
-
Li, X.1
Paldus, J.2
-
76
-
-
31144431899
-
General-model-space state-universal coupled-cluster methods for excited states: Diagonal noniterative triple corrections
-
DOI 10.1063/1.2151893, 034112
-
X. Li and J. Paldus, J. Chem. Phys. JCPSA6 0021-9606 124, 034112 (2006). 10.1063/1.2151893 (Pubitemid 43133755)
-
(2006)
Journal of Chemical Physics
, vol.124
, Issue.3
, pp. 1-14
-
-
Li, X.1
Paldus, J.2
-
77
-
-
33645775232
-
-
MOPHAM 0026-8976,. 10.1080/00268970500416145
-
X. Li and J. Paldus, Mol. Phys. MOPHAM 0026-8976 104, 661 (2006). 10.1080/00268970500416145
-
(2006)
Mol. Phys.
, vol.104
, pp. 661
-
-
Li, X.1
Paldus, J.2
-
78
-
-
33646502516
-
-
in, Progress in Theoretical Chemistry and Physics Vol., edited by J. -P. Julien, J. Maruani, D. Mayou, G. Delgado-Barrio, and S. Wilson (Springer, Berlin), 10.1007/1-4020-4528-X-2
-
J. Paldus and X. Li, in Recent Advances in the Theory of Chemical and Physical Systems, Progress in Theoretical Chemistry and Physics Vol. 15, edited by, J. -P. Julien, J. Maruani, D. Mayou, G. Delgado-Barrio, and, S. Wilson, (Springer, Berlin, 2006), pp. 13-43. 10.1007/1-4020-4528-X-2
-
(2006)
Recent Advances in the Theory of Chemical and Physical Systems
, vol.15
, pp. 13-43
-
-
Paldus, J.1
Li, X.2
-
79
-
-
0000604462
-
-
CHPLBC 0009-2614,. 10.1016/0009-2614(92)85644-P
-
A. Balková and R. J. Bartlett, Chem. Phys. Lett. CHPLBC 0009-2614 193, 364 (1992). 10.1016/0009-2614(92)85644-P
-
(1992)
Chem. Phys. Lett.
, vol.193
, pp. 364
-
-
Balková, A.1
Bartlett, R.J.2
-
80
-
-
0000240133
-
-
JCPSA6 0021-9606,. 10.1063/1.468025
-
A. Balková and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 101, 8972 (1994). 10.1063/1.468025
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 8972
-
-
Balková, A.1
Bartlett, R.J.2
-
81
-
-
0001529910
-
-
JCPSA6 0021-9606,. 10.1063/1.467416
-
P. G. Szalay and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 101, 4936 (1994). 10.1063/1.467416
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 4936
-
-
Szalay, P.G.1
Bartlett, R.J.2
-
82
-
-
36449007818
-
-
JCPSA6 0021-9606,. 10.1063/1.469105
-
A. Balková and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 102, 7116 (1995). 10.1063/1.469105
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 7116
-
-
Balková, A.1
Bartlett, R.J.2
-
83
-
-
78649624619
-
Multireference coupled cluster ansatz
-
MOPHAM 0026-8976 (in press)
-
B. Jeziorski, " Multireference coupled cluster ansatz.," Mol. Phys. MOPHAM 0026-8976 (in press).
-
Mol. Phys.
-
-
Jeziorski, B.1
-
84
-
-
77955728714
-
-
IJQCB2 0020-7608,. 10.1002/qua.22761
-
X. Li and J. Paldus, Int. J. Quantum Chem. IJQCB2 0020-7608 110, 2734 (2010). 10.1002/qua.22761
-
(2010)
Int. J. Quantum Chem.
, vol.110
, pp. 2734
-
-
Li, X.1
Paldus, J.2
-
85
-
-
77955751449
-
-
JCPSA6 0021-9606,. 10.1063/1.3451074
-
X. Li and J. Paldus, J. Chem. Phys. JCPSA6 0021-9606 133, 024102 (2010). 10.1063/1.3451074
-
(2010)
J. Chem. Phys.
, vol.133
, pp. 024102
-
-
Li, X.1
Paldus, J.2
-
86
-
-
0141991035
-
-
JCPSA6 0021-9606,. 10.1063/1.1599302
-
X. Li and J. Paldus, J. Chem. Phys. JCPSA6 0021-9606 119, 5334 (2003). 10.1063/1.1599302
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 5334
-
-
Li, X.1
Paldus, J.2
-
87
-
-
77955752919
-
-
JPCAFH 1089-5639,. 10.1021/jp911602k
-
X. Li and J. Paldus, J. Phys. Chem. A JPCAFH 1089-5639 114, 8591 (2010). 10.1021/jp911602k
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 8591
-
-
Li, X.1
Paldus, J.2
-
88
-
-
77955558453
-
-
CHPLBC 0009-2614,. 10.1016/j.cplett.2010.07.028
-
X. Li and J. Paldus, Chem. Phys. Lett. CHPLBC 0009-2614 496, 183 (2010). 10.1016/j.cplett.2010.07.028
-
(2010)
Chem. Phys. Lett.
, vol.496
, pp. 183
-
-
Li, X.1
Paldus, J.2
-
89
-
-
24044526317
-
Multi-reference Brillouin-Wigner coupled-cluster method with a general model space
-
DOI 10.1080/01449290500102169
-
J. Pittner, X. Li, and J. Paldus, Mol. Phys. MOPHAM 0026-8976 103, 2239 (2005). 10.1080/01449290500102169 (Pubitemid 41647960)
-
(2005)
Molecular Physics
, vol.103
, Issue.15-16
, pp. 2239-2245
-
-
Pittner, J.1
Li, X.2
Paldus, J.3
-
90
-
-
19844368203
-
Characterization of the excited states of ethylene by MRCI
-
DOI 10.1002/qua.20468
-
S. Yamamoto, H. Tatewaki, and G. H. F. Diercksen, Int. J. Quantum Chem. IJQCB2 0020-7608 103, 45 (2005). 10.1002/qua.20468 (Pubitemid 40760956)
-
(2005)
International Journal of Quantum Chemistry
, vol.103
, Issue.1
, pp. 45-53
-
-
Yamamoto, S.1
Tatewaki, H.2
Diercksen, G.H.F.3
-
91
-
-
55849122247
-
-
JCPSA6 0021-9606,. 10.1063/1.2999560
-
X. Li and J. Paldus, J. Chem. Phys. JCPSA6 0021-9606 129, 174101 (2008). 10.1063/1.2999560
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 174101
-
-
Li, X.1
Paldus, J.2
-
92
-
-
77949702526
-
-
JCPSA6 0021-9606,. 10.1063/1.3354947
-
X. Li and J. Paldus, J. Chem. Phys. JCPSA6 0021-9606 132, 114103 (2010). 10.1063/1.3354947
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 114103
-
-
Li, X.1
Paldus, J.2
-
93
-
-
0037044178
-
-
JCPSA6 0021-9606,. 10.1063/1.1498819
-
L. V. Slipchenko and A. I. Krylov, J. Chem. Phys. JCPSA6 0021-9606 117, 4694 (2002). 10.1063/1.1498819
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 4694
-
-
Slipchenko, L.V.1
Krylov, A.I.2
-
94
-
-
49249113490
-
-
JCPSA6 0021-9606,. 10.1063/1.2955744
-
E. B. Wang, C. A. Parish, and H. Lischka, J. Chem. Phys. JCPSA6 0021-9606 129, 044306 (2008). 10.1063/1.2955744
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 044306
-
-
Wang, E.B.1
Parish, C.A.2
Lischka, H.3
-
95
-
-
0032479044
-
Ultraviolet photoelectron spectroscopy of the o-, m-, and p-benzyne negative ions. Electron affinities and singlet-triplet splittings for o-, m- , and p-benzyne
-
DOI 10.1021/ja9803355
-
P. G. Wenthold, R. R. Squires, and W. C. Lineberger, J. Am. Chem. Soc. JACSAT 0002-7863 120, 5279 (1998). 10.1021/ja9803355 (Pubitemid 28328891)
-
(1998)
Journal of the American Chemical Society
, vol.120
, Issue.21
, pp. 5279-5290
-
-
Wenthold, P.G.1
Squires, R.R.2
Lineberger, W.C.3
-
96
-
-
0000844583
-
-
JPAMA4 0022-3700,. 10.1088/0953-4075/22/14/007
-
K. Kaufmann, W. Baumeister, and M. Jungen, J. Phys. B JPAMA4 0022-3700 22, 2223 (1989). 10.1088/0953-4075/22/14/007
-
(1989)
J. Phys. B
, vol.22
, pp. 2223
-
-
Kaufmann, K.1
Baumeister, W.2
Jungen, M.3
-
97
-
-
0031568159
-
Polarization propagator study of electronic excitation in key heterocyclic moleculesI. Pyrrole
-
DOI 10.1016/S0301-0104(96)00303-5
-
A. B. Trofimov and J. Schirmer, Chem. Phys. CMPHC2 0301-0104 214, 153 (1997). 10.1016/S0301-0104(96)00303-5 (Pubitemid 127014298)
-
(1997)
Chemical Physics
, vol.214
, Issue.2-3
, pp. 153-170
-
-
Trofimov, A.B.1
Schirmer, J.2
-
98
-
-
84893169025
-
-
JCCHDD 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. JCCHDD 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
-
99
-
-
1242287436
-
-
JCPSA6 0021-9606, (), and references therein. 10.1063/1.1632474
-
K. Kowalski and P. Piecuch, J. Chem. Phys. JCPSA6 0021-9606 120, 1715 (2004), and references therein. 10.1063/1.1632474
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 1715
-
-
Kowalski, K.1
Piecuch, P.2
-
100
-
-
0036887904
-
Efficient computer implementation of the renormalized coupled-cluster methods: The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches
-
DOI 10.1016/S0010-4655(02)00598-2, PII S0010465502005982
-
P. Piecuch, S. A. Kucharski, K. Kowalski, and M. Musia, Comput. Phys. Commun. CPHCBZ 0010-4655 149, 71 (2002). 10.1016/S0010-4655(02)00598-2 (Pubitemid 35214501)
-
(2002)
Computer Physics Communications
, vol.149
, Issue.2
, pp. 71-96
-
-
Piecuch, P.1
Kucharski, S.A.2
Kowalski, K.3
Musial, M.4
-
101
-
-
34547853410
-
-
JCPSA6 0021-9606,. 10.1063/1.2194543
-
X. Li and J. Paldus, J. Chem. Phys. JCPSA6 0021-9606 124, 174101 (2006). 10.1063/1.2194543
-
(2006)
J. Chem. Phys.
, vol.124
, pp. 174101
-
-
Li, X.1
Paldus, J.2
-
102
-
-
33750443619
-
n (n=1, 2, and 4)
-
DOI 10.1063/1.2361295
-
X. Li and J. Paldus, J. Chem. Phys. JCPSA6 0021-9606 125, 164107 (2006). 10.1063/1.2361295 (Pubitemid 44658345)
-
(2006)
Journal of Chemical Physics
, vol.125
, Issue.16
, pp. 164107
-
-
Li, X.1
Paldus, J.2
-
104
-
-
36349019132
-
Reduced multireference coupled-cluster method: Barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions
-
DOI 10.1021/jp068226x
-
X. Li and J. Paldus, J. Phys. Chem. A JPCAFH 1089-5639 111, 11189 (2007). 10.1021/jp068226x (Pubitemid 350149909)
-
(2007)
Journal of Physical Chemistry A
, vol.111
, Issue.44
, pp. 11189-11197
-
-
Li, X.1
Paldus, J.2
-
105
-
-
34547261194
-
Binding in transition metal complexes: Reduced multireference coupled-cluster study of the MC H2+ (M=Sc to Cu) compounds
-
DOI 10.1063/1.2741265
-
X. Li and J. Paldus, J. Chem. Phys. JCPSA6 0021-9606 126, 234303 (2007). 10.1063/1.2741265 (Pubitemid 47141478)
-
(2007)
Journal of Chemical Physics
, vol.126
, Issue.23
, pp. 234303
-
-
Li, X.1
Paldus, J.2
|