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R. Ahlrichs, M. Bär, H.-P. Baron, R. Bauernschmitt, S. Böcker, M. Ehrig, K. Eichkorn, S. Elliott, F. Furche, F. Haase, M. Häser, C. Hättig, H. Horn, C. Huber, U. Huniar, M. Kattannek, A. Köhn, C. Kölmel, M. Kollwitz, K. May, C. Ochsenfeld, H. Ohm, A. Schäfer, U. Schneider, O. Treutler, K. Tsereteli, B. Unterreiner, M. von Arnim, F. Weigend, P. Weis, H. Weiss, Turbomole Version 5; Theoretical Chemistry Group, University of Karlsruhe, 2002;
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92
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77958560880
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PQS, version 2.4; Parallel Quantum Solutions: Fayetteville, AK, 2001 (the Baker optimizer is available separately from PQS upon request);
-
PQS, version 2.4; Parallel Quantum Solutions: Fayetteville, AK, 2001 (the Baker optimizer is available separately from PQS upon request);
-
-
-
-
97
-
-
77958587478
-
-
All calculations were performed with the Turbomole functional b3-lyp, which is not identical with the Gaussian B3LYP functional.
-
All calculations were performed with the Turbomole functional b3-lyp, which is not identical with the Gaussian B3LYP functional.
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-
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99
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0040759177
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77958556581
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Note
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-1 to avoid artificial "blow-up" of the entropic correction for very low frequencies, for which the harmonic oscillator model is no longer appropriate.
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101
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0034656445
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A. Schäfer, A. Klamt, D. Sattel, J. C. W. Lohrenz and F. Eckert, Phys. Chem. Chem. Phys. 2000, 2, 2187-2193.
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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.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, H.L.W.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
Schaefer, H.F.64
Kong, J.65
Krylov, A.I.66
Head-Gordon, P.M.W.G.a.M.67
more..
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103
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77958561929
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ftp://math.nist.gov/pub/starpac/starpac.tgz.
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104
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84976747891
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J. E. Dennis Jr., D. M. Gay, R. E. Welsch., ACM Trans. Math. Software 1981, 7, 369-383.
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Dennis Jr., J.E.1
Gay, D.M.2
Welsch, R.E.3
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105
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77958612460
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http://www.netlib.org/minpack/.
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106
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77958616605
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http://www.netlib.org/slatec.
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108
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77958560375
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http://www.netlib.org/port/prop.upd/drpoly.f.
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109
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0004097631
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A First Course in Numerical Analysis, 2nd Ed
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McGraw-Hill, New York,
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A. Ralston, P. Rabinowitz, A First Course in Numerical Analysis, 2nd Ed., McGraw-Hill, New York, 1978.
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(1978)
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Ralston, A.1
Rabinowitz, P.2
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110
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0003889748
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Numerical Methods for Nonlinear Algebric Equations
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in (Ed.: P. Rabinowitz), Gordon and Breach, London,
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J. D. Powell in Numerical Methods for Nonlinear Algebric Equations (Ed.: P. Rabinowitz), Gordon and Breach, London, 1970.
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Powell, J.D.1
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