-
2
-
-
84946304115
-
-
MOPHAM 0026-8976 10.1080/00268975800100251.
-
T. W. Marshall and J. A. Pople, Mol. Phys. MOPHAM 0026-8976 10.1080/00268975800100251 1, 199 (1958).
-
(1958)
Mol. Phys.
, vol.1
, pp. 199
-
-
Marshall, T.W.1
Pople, J.A.2
-
3
-
-
0000103150
-
-
CJCHAG 0008-4042 10.1139/v60-040.
-
A. D. Buckingham, Can. J. Chem. CJCHAG 0008-4042 10.1139/v60-040 38, 300 (1960).
-
(1960)
Can. J. Chem.
, vol.38
, pp. 300
-
-
Buckingham, A.D.1
-
4
-
-
34247357426
-
-
AQCHA9 0065-3276 10.1016/S0065-3276(04)47010-5.
-
P. Lazzeretti, Adv. Quantum Chem. AQCHA9 0065-3276 10.1016/S0065-3276(04) 47010-5 47, 177 (2004).
-
(2004)
Adv. Quantum Chem.
, vol.47
, pp. 177
-
-
Lazzeretti, P.1
-
5
-
-
0003856237
-
-
MOPHAM 0026-8976 10.1080/00268977600103141.
-
B. Day and A. D. Buckingham, Mol. Phys. MOPHAM 0026-8976 10.1080/00268977600103141 32, 343 (1976).
-
(1976)
Mol. Phys.
, vol.32
, pp. 343
-
-
Day, B.1
Buckingham, A.D.2
-
6
-
-
0003397319
-
-
MOPHAM 0026-8976 10.1080/00268977600103301.
-
J. P. Riley and W. T. Raynes, Mol. Phys. MOPHAM 0026-8976 10.1080/00268977600103301 32, 569 (1976).
-
(1976)
Mol. Phys.
, vol.32
, pp. 569
-
-
Riley, J.P.1
Raynes, W.T.2
-
7
-
-
84947354748
-
-
MOPHAM 0026-8976 10.1080/00268977700101951.
-
H. Fukui, Y. Kitamura, and K. Miura, Mol. Phys. MOPHAM 0026-8976 10.1080/00268977700101951 34, 593 (1977).
-
(1977)
Mol. Phys.
, vol.34
, pp. 593
-
-
Fukui, H.1
Kitamura, Y.2
Miura, K.3
-
8
-
-
0003405252
-
-
MOPHAM 0026-8976 10.1080/00268977800100071.
-
A. J. Sadlej and W. T. Raynes, Mol. Phys. MOPHAM 0026-8976 10.1080/00268977800100071 35, 101 (1978).
-
(1978)
Mol. Phys.
, vol.35
, pp. 101
-
-
Sadlej, A.J.1
Raynes, W.T.2
-
9
-
-
84947139485
-
-
MOPHAM 0026-8976 10.1080/00268977900100451.
-
W. T. Raynes and R. Ratcliffe, Mol. Phys. MOPHAM 0026-8976 10.1080/00268977900100451 37, 571 (1976).
-
(1976)
Mol. Phys.
, vol.37
, pp. 571
-
-
Raynes, W.T.1
Ratcliffe, R.2
-
12
-
-
0001086172
-
-
MOPHAM 0026-8976 10.1080/00268979300102191.
-
D. M. Bishop and S. M. Cybulski, Mol. Phys. MOPHAM 0026-8976 10.1080/00268979300102191 80, 209 (1993).
-
(1993)
Mol. Phys.
, vol.80
, pp. 209
-
-
Bishop, D.M.1
Cybulski, S.M.2
-
13
-
-
2542604552
-
-
MOPHAM 0026-8976 10.1080/00268979650025984.
-
S. Coriani, A. Rizzo, K. Ruud, and T. Helgaker, Mol. Phys. MOPHAM 0026-8976 10.1080/00268979650025984 88, 931 (1996).
-
(1996)
Mol. Phys.
, vol.88
, pp. 931
-
-
Coriani, S.1
Rizzo, A.2
Ruud, K.3
Helgaker, T.4
-
14
-
-
0003281829
-
-
MOPHAM 0026-8976 10.1080/002689798168754.
-
S. M. Cybulski and D. M. Bishop, Mol. Phys. MOPHAM 0026-8976 10.1080/002689798168754 93, 739 (1998).
-
(1998)
Mol. Phys.
, vol.93
, pp. 739
-
-
Cybulski, S.M.1
Bishop, D.M.2
-
15
-
-
0003449481
-
-
MOPHAM 0026-8976 10.1080/00268979400100351.
-
M. Grayson and W. T. Raynes, Mol. Phys. MOPHAM 0026-8976 10.1080/00268979400100351 81, 533 (1994).
-
(1994)
Mol. Phys.
, vol.81
, pp. 533
-
-
Grayson, M.1
Raynes, W.T.2
-
16
-
-
0000909933
-
-
JCPSA6 0021-9606 10.1063/1.468151.
-
S. M. Cybulski and D. M. Bishop, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.468151 101, 424 (1994).
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 424
-
-
Cybulski, S.M.1
Bishop, D.M.2
-
17
-
-
0040490209
-
-
JCPSA6 0021-9606 10.1063/1.468949.
-
A. Rizzo, T. Helgaker, K. Ruud, A. Barszczewicz, M. Jaszuński, and P. Jørgensen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.468949 102, 8953 (1995).
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 8953
-
-
Rizzo, A.1
Helgaker, T.2
Ruud, K.3
Barszczewicz, A.4
Jaszuński, M.5
Jørgensen, P.6
-
18
-
-
0030574764
-
-
CHPLBC 0009-2614 10.1016/0009-2614(96)00004-8.
-
S. M. Cybulski and D. M. Bishop, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(96)00004-8 250, 471 (1996).
-
(1996)
Chem. Phys. Lett.
, vol.250
, pp. 471
-
-
Cybulski, S.M.1
Bishop, D.M.2
-
19
-
-
0031569079
-
-
CMPHC2 0301-0104 10.1016/S0301-0104(97)00019-0.
-
S. Coriani, A. Rizzo, K. Ruud, and T. Helgaker, Chem. Phys. CMPHC2 0301-0104 10.1016/S0301-0104(97)00019-0 216, 53 (1997).
-
(1997)
Chem. Phys.
, vol.216
, pp. 53
-
-
Coriani, S.1
Rizzo, A.2
Ruud, K.3
Helgaker, T.4
-
20
-
-
0001198319
-
-
TCHAAM 0040-5744 10.1007/BF01113419.
-
D. Jonsson, P. Norman, O. Vahtras, and H. Ågren, Theor. Chim. Acta TCHAAM 0040-5744 10.1007/BF01113419 93, 235 (1996).
-
(1996)
Theor. Chim. Acta
, vol.93
, pp. 235
-
-
Jonsson, D.1
Norman, P.2
Vahtras, O.3
Ågren, H.4
-
22
-
-
0037080911
-
-
JCPSA6 0021-9606 10.1063/1.1425405.
-
A. Rizzo and J. Gauss, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1425405 116, 869 (2002).
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 869
-
-
Rizzo, A.1
Gauss, J.2
-
23
-
-
0041624436
-
-
JACSAT 0002-7863 10.1021/ja034855y.
-
J. Boyd, C. Domene, C. Redfield, M. B. Ferraro, and P. Lazzeretti, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja034855y 125, 9556 (2003).
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 9556
-
-
Boyd, J.1
Domene, C.2
Redfield, C.3
Ferraro, M.B.4
Lazzeretti, P.5
-
24
-
-
0007949461
-
-
in Nuclear Magnetic Shielding and Molecular Structure, NATO ASI, Series C: Mathematical and Physical Sciences, edited by J. A. Tossell (Kluwer, Dordrecht), Vol.
-
W. T. Raynes, in Nuclear Magnetic Shielding and Molecular Structure, NATO ASI, Series C: Mathematical and Physical Sciences, edited by, J. A. Tossell, (Kluwer, Dordrecht, 1993), Vol. 386, pp. 401-420.
-
(1993)
, vol.386
, pp. 401-420
-
-
Raynes, W.T.1
-
25
-
-
38849176298
-
-
in Encyclopedia of Nuclear Magnetic Resonance, edited by D. M. Grant and R. K. Harris (Wiley, New York).
-
W. T. Raynes, in Encyclopedia of Nuclear Magnetic Resonance, edited by, D. M. Grant, and, R. K. Harris, (Wiley, New York, 1996).
-
(1996)
-
-
Raynes, W.T.1
-
26
-
-
0042916920
-
-
in Nuclear Magnetic Shieldings and Molecular Structure, NATO ASI, Series C: Mathematical and Physical Sciences, edited by J. A. Tossell, (Kluwer, Dordrecht), Vol.
-
J. D. Augspurger, C. E. Dykstra, E. Oldfield, and J. G. Pearson, in Nuclear Magnetic Shieldings and Molecular Structure, NATO ASI, Series C: Mathematical and Physical Sciences, edited by, J. A. Tossell, (Kluwer, Dordrecht, 1993), Vol. 386, pp. 75-94.
-
(1993)
, vol.386
, pp. 75-94
-
-
Augspurger, J.D.1
Dykstra, C.E.2
Oldfield, E.3
Pearson, J.G.4
-
27
-
-
0001925088
-
-
in Nuclear Magnetic Shieldings and Molecular Structure, NATO ASI, Series C: Mathematical and Physical Sciences, edited by J. A. Tossell (Kluwer, Dordrecht), Vol.
-
C. J. Jameson and A. C. D. Dios, in Nuclear Magnetic Shieldings and Molecular Structure, NATO ASI, Series C: Mathematical and Physical Sciences, edited by, J. A. Tossell, (Kluwer, Dordrecht, 1993), Vol. 386, pp. 95-116.
-
(1993)
, vol.386
, pp. 95-116
-
-
Jameson, C.J.1
Dios, A.C.D.2
-
29
-
-
0041914994
-
-
in Specialist Periodical Reports-Nuclear Magnetic Resonance, edited by S. R. G. A. Webb (The Royal Society of Chemistry, Cambridge), Vol.
-
C. J. Jameson, in Specialist Periodical Reports-Nuclear Magnetic Resonance, edited by, S. R. G. A. Webb, (The Royal Society of Chemistry, Cambridge, 1997), Vol. 26, pp. 46-87.
-
(1997)
, vol.26
, pp. 46-87
-
-
Jameson, C.J.1
-
32
-
-
0006744854
-
-
MOPHAM 0026-8976 10.1080/00268976000100261.
-
A. D. Buckingham and K. P. Lawley, Mol. Phys. MOPHAM 0026-8976 10.1080/00268976000100261 3, 219 (1960).
-
(1960)
Mol. Phys.
, vol.3
, pp. 219
-
-
Buckingham, A.D.1
Lawley, K.P.2
-
33
-
-
33847801974
-
-
JACSAT 0002-7863 10.1021/ja00845a022.
-
J. G. Batchelor, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00845a022 97, 3410 (1975).
-
(1975)
J. Am. Chem. Soc.
, vol.97
, pp. 3410
-
-
Batchelor, J.G.1
-
35
-
-
0000610144
-
-
JPCHAX 0022-3654 10.1021/j100176a037.
-
J. D. Augspurger and C. E. Dykstra, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100176a037 95, 9230 (1991).
-
(1991)
J. Phys. Chem.
, vol.95
, pp. 9230
-
-
Augspurger, J.D.1
Dykstra, C.E.2
-
36
-
-
44049112110
-
-
JMREEE 0884-2914.
-
J. D. Augspurger, J. G. Pearson, E. Oldfield, C. E. Dykstra, K. D. Park, and D. Schwartz, J. Mater. Res. JMREEE 0884-2914 100, 342 (1992).
-
(1992)
J. Mater. Res.
, vol.100
, pp. 342
-
-
Augspurger, J.D.1
Pearson, J.G.2
Oldfield, E.3
Dykstra, C.E.4
Park, K.D.5
Schwartz, D.6
-
37
-
-
0001691615
-
-
JCPSA6 0021-9606 10.1063/1.473896.
-
T. M. Nymand and P.-O. Åstrand, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.473896 106, 8332 (1997).
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 8332
-
-
Nymand, T.M.1
Åstrand, P.-O.2
-
38
-
-
0042470782
-
-
THEODJ 0166-1280 10.1016/S0166-1280(03)00264-1.
-
P. Lazzeretti, J. Mol. Struct.: THEOCHEM THEODJ 0166-1280 10.1016/S0166-1280(03)00264-1 633, 105 (2003).
-
(2003)
J. Mol. Struct.: THEOCHEM
, vol.633
, pp. 105
-
-
Lazzeretti, P.1
-
39
-
-
36448945494
-
-
TCACFW 1432-881X 10.1007/s00214-007-0359-6.
-
P. Lazzeretti, M. B. Ferraro, G. I. Pagola, and M. C. Caputo, Theor. Chem. Acc. TCACFW 1432-881X 10.1007/s00214-007-0359-6 118, 863 (2007).
-
(2007)
Theor. Chem. Acc.
, vol.118
, pp. 863
-
-
Lazzeretti, P.1
Ferraro, M.B.2
Pagola, G.I.3
Caputo, M.C.4
-
40
-
-
38849152365
-
-
The Theory of Electric and Magnetic Susceptibilities (Oxford University Press, Oxford).
-
J. H. van Vleck, The Theory of Electric and Magnetic Susceptibilities (Oxford University Press, Oxford, 1932).
-
(1932)
-
-
Van Vleck, J.H.1
-
41
-
-
0043043738
-
-
PHRVAO 0031-899X 10.1103/PhysRev.78.699.
-
N. F. Ramsey, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.78.699 78, 699 (1950).
-
(1950)
Phys. Rev.
, vol.78
, pp. 699
-
-
Ramsey, N.F.1
-
42
-
-
36149006326
-
-
PHRVAO 0031-899X 10.1103/PhysRev.86.243.
-
N. F. Ramsey, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.86.243 86, 243 (1952).
-
(1952)
Phys. Rev.
, vol.86
, pp. 243
-
-
Ramsey, N.F.1
-
43
-
-
0000197433
-
-
CHPLBC 0009-2614 10.1016/0009-2614(93)89127-4.
-
T. A. Keith and R. F. W. Bader, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(93)89127-4 210, 223 (1993).
-
(1993)
Chem. Phys. Lett.
, vol.210
, pp. 223
-
-
Keith, T.A.1
Bader, R.F.W.2
-
45
-
-
0012472331
-
-
in Handbook of Molecular Physics and Quantum Chemistry (Wiley, Chichester), Vol., Pt., Cha
-
P. Lazzeretti, in Handbook of Molecular Physics and Quantum Chemistry (Wiley, Chichester, 2003), Vol. 3, Pt., Chap., pp. 53-145.
-
(2003)
, vol.3
, pp. 53-145
-
-
Lazzeretti, P.1
-
46
-
-
11644289144
-
-
CHPLBC 0009-2614 10.1016/0009-2614(91)87090-X.
-
J. Geertsen, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(91) 87090-X 179, 479 (1991).
-
(1991)
Chem. Phys. Lett.
, vol.179
, pp. 479
-
-
Geertsen, J.1
-
47
-
-
0000719180
-
-
JPRAAJ 0368-3842 10.1051/jphysrad:01937008010039700.
-
F. London, J. Phys. Radium JPRAAJ 0368-3842 10.1051/jphysrad: 01937008010039700 8, 397 (1937).
-
(1937)
J. Phys. Radium
, vol.8
, pp. 397
-
-
London, F.1
-
48
-
-
36549098389
-
-
JCPSA6 0021-9606 10.1063/1.448625,. This is the first reference in which the reinterpretation of the GIAO acronym for gauge-including-atomic orbitals has been proposed (see footnote 6, 5047).
-
A. E. Hansen and T. D. Bouman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.448625 82, 5035 (1985). This is the first reference in which the reinterpretation of the GIAO acronym for gauge-including-atomic orbitals has been proposed (see footnote 6, p. 5047).
-
(1985)
J. Chem. Phys.
, vol.82
, pp. 5035
-
-
Hansen, A.E.1
Bouman, T.D.2
-
49
-
-
33746614482
-
-
JCPSA6 0021-9606 10.1063/1.456153.
-
T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.456153 90, 1007 (1989).
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007
-
-
Dunning Jr., T.H.1
-
50
-
-
36449006587
-
-
JCPSA6 0021-9606 10.1063/1.470645.
-
D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.470645 103, 4572 (1995).
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 4572
-
-
Woon, D.E.1
Dunning Jr., T.H.2
-
51
-
-
2942557006
-
-
JCPSA6 0021-9606 10.1063/1.1695551.
-
G. I. Pagola, M. C. Caputo, M. B. Ferraro, and P. Lazzeretti, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1695551 120, 9556 (2004).
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 9556
-
-
Pagola, G.I.1
Caputo, M.C.2
Ferraro, M.B.3
Lazzeretti, P.4
-
52
-
-
38849091485
-
-
DALTON, an electronic structure program, Release 2.0, Dalton, (http://www.kjemi.uio.no/software/dalton/).
-
C. Angeli, K. L. Bak, V. Bakken, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, T. Enevoldsen, B. Fernández, C. Hättig, K. Hald, A. Halkier, H. Heiberg, T. Helgaker, H. Hettema, H. J. A. Jensen, D. Jonsson, P. Jørgensen, S. Kirpekar, W. Klopper, R. Kobayashi, H. Koch, A. Ligabue, O. B. Lutnaes, K. V. Mikkelsen, P. Norman, J. Olsen, M. J. Packer, T. B. Pedersen, Z. Rinkevicius, E. Rudberg, T. A. Ruden, K. Ruud, P. Salek, A. Sánchez de Merás, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. O. Sylvester-Hvid, P. R. Taylor, O. Vahtras, D. J. Wilson, and H. Ågren, DALTON, an electronic structure program, Release 2.0, Dalton, 2005 (http://www.kjemi.uio.no/software/dalton/).
-
(2005)
-
-
Angeli, C.1
Bak, K.L.2
Bakken, V.3
Christiansen, O.4
Cimiraglia, R.5
Coriani, S.6
Dahle, P.7
Dalskov, E.K.8
Enevoldsen, T.9
Fernández, B.10
Hättig, C.11
Hald, K.12
Halkier, A.13
Heiberg, H.14
Helgaker, T.15
Hettema, H.16
Jensen, H.J.A.17
Jonsson, D.18
Jørgensen, P.19
Kirpekar, S.20
Klopper, W.21
Kobayashi, R.22
Koch, H.23
Ligabue, A.24
Lutnaes, O.B.25
Mikkelsen, K.V.26
Norman, P.27
Olsen, J.28
Packer, M.J.29
Pedersen, T.B.30
Rinkevicius, Z.31
Rudberg, E.32
Ruden, T.A.33
Ruud, K.34
Salek, P.35
Sánchez De Merás, A.36
Saue, T.37
Sauer, S.P.A.38
Schimmelpfennig, B.39
Sylvester-Hvid, K.O.40
Taylor, P.R.41
Vahtras, O.42
Wilson, D.J.43
Ågren, H.44
more..
-
54
-
-
38849139173
-
-
See EPAPS Document No. E-JCPSA6-128-008803 for tables with all the results, obtained in this study and referred to in the text, in particular, the convergence test for quadrupole polarizabilities of nuclear shieldings in the water molecule. This document can be reached through a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aiorg/ pubservs/epaps.html).
-
See EPAPS Document No. E-JCPSA6-128-008803 for tables with all the results, obtained in this study and referred to in the text, in particular, the convergence test for quadrupole polarizabilities of nuclear shieldings in the water molecule. This document can be reached through a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/ pubservs/epaps.html).
-
-
-
-
55
-
-
0034341602
-
-
RMPHAT 0034-6861 10.1103/RevModPhys.72.351, (), Table XXVIII.
-
P. J. Mohr and B. N. Taylor, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.72.351 72, 351 (2000), Table XXVIII.
-
(2000)
Rev. Mod. Phys.
, vol.72
, pp. 351
-
-
Mohr, P.J.1
Taylor, B.N.2
-
56
-
-
18444416991
-
-
RMPHAT 0034-6861 10.1103/RevModPhys.77.1.
-
P. J. Mohr and B. N. Taylor, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.77.1 77, 1 (2005).
-
(2005)
Rev. Mod. Phys.
, vol.77
, pp. 1
-
-
Mohr, P.J.1
Taylor, B.N.2
|