-
1
-
-
77954887202
-
-
Molpro Version 2009.1, See, Accessed 4 Feb 2010
-
Molpro Version 2009. 1 (2009) A package of ab initio programs. See http://www. molpro. net. Accessed 4 Feb 2010.
-
(2009)
A package of ab initio programs
-
-
-
5
-
-
33746216303
-
-
Klopper W, Manby FR, Ten-No S, Valeev, EF (2006) Int Rev Phys Chem 25: 427.
-
(2006)
Int Rev Phys Chem
, vol.25
, pp. 427
-
-
Klopper, W.1
Manby, F.R.2
Ten-No, S.3
Valeev, E.F.4
-
11
-
-
0033706443
-
-
Bak KL, Jørgensen P, Olsen J, Helgaker T, Klopper W (2000) J Chem Phys 112: 9229.
-
(2000)
J Chem Phys
, vol.112
, pp. 9229
-
-
Bak, K.L.1
Jørgensen, P.2
Olsen, J.3
Helgaker, T.4
Klopper, W.5
-
14
-
-
8344278758
-
-
Helgaker T, Ruden TA, Jørgensen P, Olsen J, Klopper W (2004) J Phys Org Chem 17: 913.
-
(2004)
J Phys Org Chem
, vol.17
, pp. 913
-
-
Helgaker, T.1
Ruden, T.A.2
Jørgensen, P.3
Olsen, J.4
Klopper, W.5
-
21
-
-
36549094943
-
-
Pople JA, Head-Gordon M, Fox DJ, Raghavachari K, Curtiss LA (1989) J Chem Phys 90: 5622.
-
(1989)
J Chem Phys
, vol.90
, pp. 5622
-
-
Pople, J.A.1
Head-Gordon, M.2
Fox, D.J.3
Raghavachari, K.4
Curtiss, L.A.5
-
26
-
-
0032558947
-
-
Petersson GA, Malick DK, Wilson WG, Ochterski JW, Montgomery JA Jr, Frisch MJ (1998) J Chem Phys 109: 10570.
-
(1998)
J Chem Phys
, vol.109
, pp. 10570
-
-
Petersson, G.A.1
Malick, D.K.2
Wilson, W.G.3
Ochterski, J.W.4
Montgomery Jr., J.A.5
Frisch, M.J.6
-
35
-
-
33748555946
-
-
Wood GPF, Radom L, Peterson GA, Barnes EC, Firsch MJ, Montgomery JA Jr (2006) J Chem Phys 125: 094106.
-
(2006)
J Chem Phys
, vol.125
, pp. 094106
-
-
Wood, G.P.F.1
Radom, L.2
Peterson, G.A.3
Barnes, E.C.4
Firsch, M.J.5
Montgomery Jr., J.A.6
-
36
-
-
0011993973
-
-
Klopper W, Bak KL, Jørgensen P, Olsen J, Helgaker T (1999) J Phys B 32: R103.
-
(1999)
J Phys B
, vol.32
-
-
Klopper, W.1
Bak, K.L.2
Jørgensen, P.3
Olsen, J.4
Helgaker, T.5
-
49
-
-
0001380361
-
-
Halkier A, Helgaker T, Klopper W, Jørgensen P, Császár AG (1999) Chem Phys Lett 310: 385.
-
(1999)
Chem Phys Lett
, vol.310
, pp. 385
-
-
Halkier, A.1
Helgaker, T.2
Klopper, W.3
Jørgensen, P.4
Császár, A.G.5
-
59
-
-
0037863747
-
-
Valeev EF, Allen WD, Hernandez R, Sherrill CD, Schaefer HF III (2003) J Chem Phys 118: 8594.
-
(2003)
J Chem Phys
, vol.118
, pp. 8594
-
-
Valeev, E.F.1
Allen, W.D.2
Hernandez, R.3
Sherrill, C.D.4
Schaefer III, H.F.5
-
72
-
-
33746832843
-
-
Heckert M, Kállay M, Tew DP, Klopper W, Gauss J (2006) J Chem Phys 125: 044108.
-
(2006)
J Chem Phys
, vol.125
, pp. 044108
-
-
Heckert, M.1
Kállay, M.2
Tew, D.P.3
Klopper, W.4
Gauss, J.5
-
77
-
-
0001688132
-
-
Tarczay G, Császár AG, Klopper W, Szalay V, Allen WD, Schaefer III HF (1999) J Chem Phys 110: 11971.
-
(1999)
J Chem Phys
, vol.110
, pp. 11971
-
-
Tarczay, G.1
Császár, A.G.2
Klopper, W.3
Szalay, V.4
Allen, W.D.5
Schaefer III, H.F.6
-
79
-
-
67649814894
-
-
Czakó G, Nagy B, Tasi G, Somogyi A, Šimunek J, Noga J, Braams BJ, Bowman JM, Császár AG (2009) Int J Quantum Chem 109: 2393.
-
(2009)
Int J Quantum Chem
, vol.109
, pp. 2393
-
-
Czakó, G.1
Nagy, B.2
Tasi, G.3
Somogyi, A.4
Šimunek, J.5
Noga, J.6
Braams, B.J.7
Bowman, J.M.8
Császár, A.G.9
-
82
-
-
0038390449
-
-
Lynch BJ, Truhlar DG J Phys Chem A 107: 3898.
-
-
-
-
88
-
-
1842424174
-
-
Boese AD, Oren M, Atasoylu O, Martin JML, Kállay M, Gauss J (2004) J Chem Phys 120: 4129.
-
(2004)
J Chem Phys
, vol.120
, pp. 4129
-
-
Boese, A.D.1
Oren, M.2
Atasoylu, O.3
Martin, J.M.L.4
Kállay, M.5
Gauss, J.6
-
92
-
-
73949160656
-
-
Barnes EC, Petersson GA, Montgomery JA Jr, Frisch MJ, Martin JML (2009) J Chem Theory Comput 5: 2687.
-
(2009)
J Chem Theory Comput
, vol.5
, pp. 2687
-
-
Barnes, E.C.1
Petersson, G.A.2
Montgomery Jr., J.A.3
Frisch, M.J.4
Martin, J.M.L.5
-
93
-
-
33747293832
-
-
Bomble YJ, Vázquez J, Kállay M, Michauk C, Szalay PG, Császár AG, Gauss J, Stanton JF (2006) J Chem Phys 125: 064108.
-
(2006)
J Chem Phys
, vol.125
, pp. 064108
-
-
Bomble, Y.J.1
Vázquez, J.2
Kállay, M.3
Michauk, C.4
Szalay, P.G.5
Császár, A.G.6
Gauss, J.7
Stanton, J.F.8
-
94
-
-
11044227833
-
-
Tajti A, Szalay PG, Császár AG, Kállay M, Gauss J, Valeev EF, Flowers BA, Vázquez J, tanton JF (2004) J Chem Phys 121: 11599.
-
(2004)
J Chem Phys
, vol.121
, pp. 11599
-
-
Tajti, A.1
Szalay, P.G.2
Császár, A.G.3
Kállay, M.4
Gauss, J.5
Valeev, E.F.6
Flowers, B.A.7
Vázquez, J.8
Tanton, J.F.9
-
97
-
-
41049111804
-
-
Harding ME, Vázquez J, Ruscic B, Wilson AK, Gauss J, Stanton JF (2008) J Chem Phys 128: 114111.
-
(2008)
J Chem Phys
, vol.128
, pp. 114111
-
-
Harding, M.E.1
Vázquez, J.2
Ruscic, B.3
Wilson, A.K.4
Gauss, J.5
Stanton, J.F.6
-
100
-
-
33748686842
-
-
DeYonker NJ, Grimes T, Yockel S, Dinescu A, Mintz B, Cundari TR, Wilson AK (2006) J Chem Phys 125: 104111.
-
(2006)
J Chem Phys
, vol.125
, pp. 104111
-
-
Deyonker, N.J.1
Grimes, T.2
Yockel, S.3
Dinescu, A.4
Mintz, B.5
Cundari, T.R.6
Wilson, A.K.7
-
104
-
-
36348964706
-
-
DeYonker NJ, Peterson KA, Steyl G, Wilson AK, Cundari TR (2007) J Phys Chem A 111: 11269.
-
(2007)
J Phys Chem A
, vol.111
, pp. 11269
-
-
Deyonker, N.J.1
Peterson, K.A.2
Steyl, G.3
Wilson, A.K.4
Cundari, T.R.5
-
116
-
-
0012154673
-
-
Curtiss LA, Raghavachari K, Redfern PC, Rassolov V, Pople JA (1998) J Chem Phys 109: 7764.
-
(1998)
J Chem Phys
, vol.109
, pp. 7764
-
-
Curtiss, L.A.1
Raghavachari, K.2
Redfern, P.C.3
Rassolov, V.4
Pople, J.A.5
-
117
-
-
0035367320
-
-
Curtiss LA, Redfern PC, Rassolov V, Kedziora G, Pople JA (2001) J Chem Phys 114: 9287.
-
(2001)
J Chem Phys
, vol.114
, pp. 9287
-
-
Curtiss, L.A.1
Redfern, P.C.2
Rassolov, V.3
Kedziora, G.4
Pople, J.A.5
-
123
-
-
33750478314
-
-
Claeyssens F, Harveyn JN, Manby FR, Mata RA, Mulholland AJ, Ranaghan KE, Schütz M, Thiel S, Thiel W, Werner HJ (2006) Angew Chem Int Ed 45: 6856.
-
(2006)
Angew Chem Int Ed
, vol.45
, pp. 6856
-
-
Claeyssens, F.1
Harveyn, J.N.2
Manby, F.R.3
Mata, R.A.4
Mulholland, A.J.5
Ranaghan, K.E.6
Schütz, M.7
Thiel, S.8
Thiel, W.9
Werner, H.J.10
-
126
-
-
70350431532
-
-
Klopper W, Bachorz RA, Tew DP, Aguilera-Iparraguirre J, Carissan Y, Hättig C (2009) J Phys Chem A 113: 11679.
-
(2009)
J Phys Chem A
, vol.113
, pp. 11679
-
-
Klopper, W.1
Bachorz, R.A.2
Tew, D.P.3
Aguilera-Iparraguirre, J.4
Carissan, Y.5
Hättig, C.6
-
129
-
-
67650725836
-
-
Lee JJ, Höfener S, Klopper W, Wassermann T, Suhm MA (2009) J Phys Chem C 113: 10929.
-
(2009)
J Phys Chem C
, vol.113
, pp. 10929
-
-
Lee, J.J.1
Höfener, S.2
Klopper, W.3
Wassermann, T.4
Suhm, M.A.5
-
130
-
-
73549091264
-
-
Jung T, Beckhaus R, Klüner T, Höfener S, Klopper W (2009) J Chem Theory Comput 5: 2044.
-
(2009)
J Chem Theory Comput
, vol.5
, pp. 2044
-
-
Jung, T.1
Beckhaus, R.2
Klüner, T.3
Höfener, S.4
Klopper, W.5
-
133
-
-
43449111188
-
-
Bachorz RA, Bischoff FA, Höfener S, Ottiger P, Leist R, Frey JA, Leutwyler S (2008) Phys Chem Chem Phys 10: 2758.
-
(2008)
Phys Chem Chem Phys
, vol.10
, pp. 2758
-
-
Bachorz, R.A.1
Bischoff, F.A.2
Höfener, S.3
Ottiger, P.4
Leist, R.5
Frey, J.A.6
Leutwyler, S.7
-
136
-
-
77954887006
-
-
Tew DP, Klopper W (2010) Mol Phys (in press).
-
-
-
-
148
-
-
62549157078
-
-
Köhn A (2009) J Chem Phys 130: 104104.
-
(2009)
J Chem Phys
, vol.130
, pp. 104104
-
-
Köhn, A.1
-
151
-
-
23344447037
-
-
Dalton, Release 2. 0. See, Accessed 4 Feb 2010
-
Dalton (2005) A molecular electronic-structure program. Release 2. 0. See http://www. kjemi. uio. no/software/dalton/dalton. html. Accessed 4 Feb 2010.
-
(2005)
A molecular electronic-structure program
-
-
-
156
-
-
77954888370
-
-
Bachorz RA (2009) Implementation and application of the explicitly correlated coupled-cluster method in Turbomole. Ph. D Thesis, Universität Karlsruhe (TH), Universitätsverlag Karlsruhe.
-
-
-
-
163
-
-
64549093307
-
-
Köhn A (2009) J Chem Phys 130: 131101.
-
(2009)
J Chem Phys
, vol.130
, pp. 131101
-
-
Köhn, A.1
-
176
-
-
3242888386
-
-
MPQC Version 3.0, Sandia National Laboratories, Livermore, CA. Available from, Accessed 4 Feb 2010
-
MPQC Version 3. 0 (2008) A massively parallel quantum chemistry program, Sandia National Laboratories, Livermore, CA. Available from http://www. mpqc. org. Accessed 4 Feb 2010.
-
(2008)
A massively parallel quantum chemistry program
-
-
-
177
-
-
34248403050
-
-
Crawford TD, Sherrill CD, Valeev EF, Fermann JT, King RA, Leininger ML, Brown ST, Janssen CL, Seidl ET, Kenny JP, Allen WD (2007) J Comp Chem 28: 1610.
-
(2007)
J Comp Chem
, vol.28
, pp. 1610
-
-
Crawford, T.D.1
Sherrill, C.D.2
Valeev, E.F.3
Fermann, J.T.4
King, R.A.5
Leininger, M.L.6
Brown, S.T.7
Janssen, C.L.8
Seidl, E.T.9
Kenny, J.P.10
Allen, W.D.11
-
178
-
-
33749050315
-
-
Jansen CL, Kenny JP, Nielsen IMB, Krishnan M, Gurumoorthi V, Valeev EF, Windus WL (2006) J Phys Conf Ser 46: 220.
-
(2006)
J Phys Conf Ser
, vol.46
, pp. 220
-
-
Jansen, C.L.1
Kenny, J.P.2
Nielsen, I.M.B.3
Krishnan, M.4
Gurumoorthi, V.5
Valeev, E.F.6
Windus, W.L.7
-
182
-
-
59349116467
-
-
Klopper W, Ruscic B, Tew DP, Bischoff FA, Wolfsegger S (2009) Chem Phys 356: 14.
-
(2009)
Chem Phys
, vol.356
, pp. 14
-
-
Klopper, W.1
Ruscic, B.2
Tew, D.P.3
Bischoff, F.A.4
Wolfsegger, S.5
-
183
-
-
77249090978
-
-
Cfour, (Almlöf J, Taylor PR), Props (Taylor, PR), Abacus (Helgaker T, Jensen HJAa, Jørgensen P, Olsen J), and effective-core-potential routines by Mitin AV and van Wüllen C, For the current version, see, Accessed 4 Feb 2010
-
Cfour (2009) Coupled-cluster techniques for computational chemistry, a quantum-chemical program package, with contributions from the integral packages molecule (Almlöf J, Taylor PR), Props (Taylor, PR), Abacus (Helgaker T, Jensen HJAa, Jørgensen P, Olsen J), and effective-core-potential routines by Mitin AV and van Wüllen C. For the current version, see http://www. cfour. de. Accessed 4 Feb 2010.
-
(2009)
Coupled-cluster techniques for computational chemistry, a quantum-chemical program package, with contributions from the integral packages molecule
-
-
-
187
-
-
9144239375
-
-
Ruscic B, Pinzon RE, Morton ML, von Laszewski G, Bittner S, Nijsure SG, Amin KA, Minkoff M, Wagner AF (2004) J Phys Chem A 108: 9979.
-
(2004)
J Phys Chem A
, vol.108
, pp. 9979
-
-
Ruscic, B.1
Pinzon, R.E.2
Morton, M.L.3
von Laszewski, G.4
Bittner, S.5
Nijsure, S.G.6
Amin, K.A.7
Minkoff, M.8
Wagner, A.F.9
-
188
-
-
33745459479
-
-
Ruscic B, Pinzon RE, Morton ML, Srinivasan NK, Su MC, Sutherland JW, Michael JV (2006) J Phys Chem A 110: 6592.
-
(2006)
J Phys Chem A
, vol.110
, pp. 6592
-
-
Ruscic, B.1
Pinzon, R.E.2
Morton, M.L.3
Srinivasan, N.K.4
Su, M.C.5
Sutherland, J.W.6
Michael, J.V.7
|