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31
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85033160465
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note
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It has been shown that for a number of ROHF-based perturbation theories, spin contamination is often eliminated for lower-order energies, and significantly reduced for higher-order energies. ROHF-CCSD energies have been shown to be completely spin projected, as well, though the spin contamination which still exists in the wavefunction can indirectly affect the energy; that is, the ROHF-CCSD energy will differ from that obtained from a completely spin-adapted approach. However, Stanton (Ref. 53) has questioned the significance of this difference for ground state properties.
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38
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0010683835
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41
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0002904906
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edited by H. F. Schaefer Plenum, New York, Chap. 4
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F. W. Bobrowicz and W. A. Goddard, in Methods of Electronic Structure Theory, edited by H. F. Schaefer (Plenum, New York, 1977), Chap. 4, p. 79.
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Bobrowicz, F.W.1
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43
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85033189056
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note
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Iα amplitudes are classified as double excitations due to interacting space arguments. This type of analysis for the higher-excitation amplitudes leads to similar conclusions and is discussed in Ref. 54.
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46
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85033185588
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Ph.D. thesis, University of Georgia
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T. D. Crawford, Ph.D. thesis, University of Georgia, 1996.
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(1996)
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Crawford, T.D.1
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47
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85033159821
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note
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ST, then a ZAPT-based CCSD+T(CCSD) method (cf. Ref. 13) would result.
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48
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85033173848
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unpublished notes
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D. Jayatilaka (unpublished notes).
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Jayatilaka, D.1
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51
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0004073321
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PSITECH, Inc., Watkinsville, GA
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C. L. Janssen, E. T. Seidl, G. E. Scuseria, T. P. Hamilton, Y. Yamaguchi, R. B. Remington, Y. Xie, G. Vacek, C. D. Sherrill, T. D. Crawford, J. T. Fermann, W. D. Allen, B. R. Brooks, G. B. Fitzgerald, D. J. Fox, J. F. Gaw, N. C. Handy, W. D. Laidig, T. J. Lee, R. M. Pitzer, J. E. Rice, P. Saxe, A. C. Scheiner, and H. F. Schaefer, PSI 2.0.8 (PSITECH, Inc., Watkinsville, GA, 1995). This program is generally available for a handling fee of $100.
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(1995)
PSI 2.0.8
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Janssen, C.L.1
Seidl, E.T.2
Scuseria, G.E.3
Hamilton, T.P.4
Yamaguchi, Y.5
Remington, R.B.6
Xie, Y.7
Vacek, G.8
Sherrill, C.D.9
Crawford, T.D.10
Fermann, J.T.11
Allen, W.D.12
Brooks, B.R.13
Fitzgerald, G.B.14
Fox, D.J.15
Gaw, J.F.16
Handy, N.C.17
Laidig, W.D.18
Lee, T.J.19
Pitzer, R.M.20
Rice, J.E.21
Saxe, P.22
Scheiner, A.C.23
Schaefer, H.F.24
more..
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52
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85033166932
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J. F. Stanton, J. Gauss, W. J. Lauderdale, J. D. Watts, and R. J. Bartlett, ACES II, The package also contains modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P. R. Taylor, the ABACUS integral derivative program written by T. U. Helgaker, H. J. Aa. Jensen, P. Jørgensen and P. R. Taylor, and the PROPS property evaluation integral code of P. R. Taylor.
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J. F. Stanton, J. Gauss, W. J. Lauderdale, J. D. Watts, and R. J. Bartlett, ACES II, The package also contains modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P. R. Taylor, the ABACUS integral derivative program written by T. U. Helgaker, H. J. Aa. Jensen, P. Jørgensen and P. R. Taylor, and the PROPS property evaluation integral code of P. R. Taylor.
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55
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36449005092
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T. J. Lee, A. P. Rendell, K. G. Dyall, and D. Jayatilaka, J. Chem. Phys. 100, 7400 (1994).
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(1994)
J. Chem. Phys.
, vol.100
, pp. 7400
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Lee, T.J.1
Rendell, A.P.2
Dyall, K.G.3
Jayatilaka, D.4
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