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13
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85034918931
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The SAC-CI method of Nakatsuji and co-workers may also be viewed as an approximate EOM-CCSD procedure
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17
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85034930629
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In Eq. (3) and throughout this paper, we adhere to the convention that i,j,k,… represent spin orbitals that are occupied in [formula omitted] while a,b,c,… correspond to virtual orbitals. The indices p,q,r,… are reserved for cases in which the orbital may be either occupied or unoccupied in [formula omitted]
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35
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84976541523
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Also equivalent to EOMIP-CCSD is the “coupled cluster Green's function” of Nooijen and Snyders, which has also been implemented computationally The latter work is notable in that it presents a discussion of the wave function representation, reduced density matrices, and transition strengths associated with the method and is the pioneering effort to calculate properties other than the energy with this approach
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(1993)
Int. J. Quantum Chem.
, vol.48
, pp. 15
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Nooijen, M.1
Snijders, J.G.2
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47
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84950562037
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ACES II
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an ah initio program system, authored by J. R Stanton, J. Gauss, W. J. Lauderdale, J. D. Watts, and R. J. Bartlett. 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. Jo/rgensen, and P. R. Taylor, and the PROPS property integral code of P. R. Taylor
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49
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85034927016
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Spin orbital expressions are the most general equations that are suitable for computational implementation, but calculations based literally on these equations are not efficient when [formula omitted] is a closed shell singlet. Accordingly, the program has been written in terms of spin adapted quantities for this case, while a spin orbital framework is used for open-shell reference states
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61
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85034925993
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For a review, see Ref. 50
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62
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0011928343
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A related approach is electron propagator theory which has been applied by Ortiz to problems of this type [see, for example
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(1993)
J. Chem. Phys.
, vol.99
, pp. 6727
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Ortiz, J.V.1
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66
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0000400562
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The DZP basis used here is based on the double-zeta contractions of Dunning
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(1970)
J. Chem. Phys.
, vol.58
, pp. 2823
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Dunning, T.H.1
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73
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85034919231
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Computational requirements for EOMIP-CCSD are nearly the same as those of (0,1) sector FSMRCC calculations, which have been discussed at length in Ref. 36
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