No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Analytic energy derivatives for ionized states described by the equation‐of‐motion coupled cluster method
1.H. J. Monkhorst, Int. J. Quantum Chem. (Symposium) 11, 421 (1977).
2.D. Mukherjee and P. K. Mukherjee, Chem. Phys. 39, 325 (1979).
3.K. Emrich, Nucl. Phys. A 351, 379 (1981).
4.S. Ghosh and D. Mukherjee, Proc. Ind. Acad. Sci. 93, 947 (1984).
5.H. Sekino and R. J. Bartlett, Int. J. Quantum Chem. (Symposium) 18, 255 (1984).
6.M. Takahashi and J. Paldus, J. Chem. Phys. 85, 1486 (1986).
7.J. Geertsen, M. Rittby, and R. J. Bartlett, Chem. Phys. Lett. 164, 57 (1989).
8.H. Koch and P. Jo/rgensen, J. Chem. Phys. 93, 3333 (1990).
9.H. Koch, H. J. Aa. Jensen, T. Helgaker, and P. Jo/rgensen, J. Chem. Phys. 93, 3345 (1990).
10.J. R. Stanton and R. J. Bartlett, J. Chem. Phys. 98, 7029 (1993).
11.D. C. Comeau and R. J. Bartlett, Chem. Phys. Lett. 207, 414 (1993).
12.R. J. Rico, T. J. Lee, and M. Head-Gordon, Chem. Phys. Lett. 218, 139 (1994).
13.The SAC-CI method of Nakatsuji and co-workers may also be viewed as an approximate EOM-CCSD procedure;
13.see H. Nakatsuji, Chem. Phys. Lett. 39, 562 (1978).
14.J. Cizek, J. Chem. Phys. 45, 4256 (1966);
14.J. Cizek, Advan. Chem. Phys. 14, 35 (1966).
15.In Eq. (3) and throughout this paper, we adhere to the convention that i,j,k,… represent spin orbitals that are occupied in 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
16.G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
17.See, for example, J. F. Stanton, C.-M. Huang, and P. G. Szalay, J. Chem. Phys. 101, 356 (1994).
18.J. F. Stanton, J. Chem. Phys. 99, 8840 (1993).
19.J. F. Stanton and J. Gauss, J. Chem. Phys. 100, 4695 (1994).
20.J. F. Stanton and J. Gauss, Theor. Chim. Acta (in press).
21.J. F. Stanton and J. Gauss, J. Chem. Phys. 101, 3001 (1994).
22.See, for example, C. W. Murray and B. R. Davidson, Chem. Phys. Lett. 190, 231 (1992).
23.R. Chaudhuri, D. Mukhopadhyay, and D. Mukherjee, Chem. Phys. Lett. 162, 393 (1989).
24.D. Stnha, S. Mukhopadhyay, R. Chaudhuri, and D. Mukherjee, Chem. Phys. Lett. 154, 544 (1989).
25.D. Sinha, S. Mukhopadhyay, and D. Mukherjee, Chem. Phys. Lett. 129, 369 (1986).
26.A. Haque and D. Mukherjee, J. Chem. Phys. 80, 5058 (1984).
27.R. P. Mattie and R. J. Bartlett (unpublished).
28.M. Nooijen and R. J. Bartlett (unpublished).
29.L. Meissner and R. J. Bartlett, J. Chem. Phys. 94, 6670 (1991).
30.D. Mukhopadhyay, S. Mukhopadhyay, R. Chaudhuri, and D. Mukherjee, Theor. Chim. Acta 80, 441 (1991).
31.For reviews of FSMRCC theory and its application to chemistry, see, C. M. L. Rittby and R. J. Bartlett, Theor. Chim Acta 80, 469 (1991);
31.U. Kaldor, Theor. Chim Acta 80, 427 (1991)., Theor. Chim. Acta
31.Also equivalent to EOMIP-CCSD is the “coupled cluster Green’s function” of Nooijen and Snyders, which has also been implemented computationally [M. Nooijen and J. G. Snijders, Int. J. Quantum Chem. 48, 15 (1993)].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.
32.M. Rittby and R. J. Bartlett, J. Phys. Chem. 92, 3033 (1988).
33.G. D. Purvis, H. Sekino, and R. J. Bartlett, Coll. Czech. Chem. Commun. 53, 2203 (1988).
34.J. F. Stanton, J. Chem. Phys. 101, 371 (1994).
35.A rigorously spin adapted coupled cluster method for high-spin states is described in C. L. Janssen and H. F. Schaefer, Theor. Chim. Acta 79, 1 (1991).
36.For a discussion of the balanced treatment achieved in the equivalent (0,1) Fock space approach and its implication for chemical applications, see, J. F. Stanton, C. M. L. Rittby, and R. J. Bartlett, J. Chem. Phys. 97, 5560 (1992).
37.U. Kaldor, Chem. Phys. Lett. 166, 599 (1990).
38.U. Kaldor, Chem. Phys. Lett. 170, 17 (1990).
39.U. Kaldor, Chem. Phys. Lett. 185, 131 (1991).
40.U. Kaldor, S. Roszak, P. C. Hariharan, and J. J. Kaufman, J. Chem. Phys. 90, 6395 (1989).
41.See, for example, G. Fogarasi and P. Pulay, in Vibrational Spectra and Vibrational Structure, edited by J. Durig (Reidel, Dordrecht, 1983), Vol. 14.
42.A. Dalgarno and A. L. Stewart, Proc. R. Soc. London, Ser. A 247, 245 (1958).
43.ACES II, 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.
44.J. F. Stanton, J. Chem. Phys. 101, 8928 (1994).
45.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 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.
46.J. F. Stanton, J. Gauss, J. D. Watts, and R. J. Bartlett, J. Chem. Phys. 94, 4334 (1991).
47.For an excellent qualitative discussion of these effects and their relevance to molecular structure and chemical reactivity, see, R. G. Pearson, Symmetry Rules for Chemical Reactions (Wiley, New York, 1976).
48.For a pedagogical discussion of these phenomena that focuses on radical cations, see, H. Köppel, L. S. Cederbaum, W. Domcke, and S. S. Shaik, Angew. Chem. Int. Ed. Engl. 22, 210 (1983).
49.P. O. Löwdin, Rev. Mod. Phys. 35, 496 (1963).
50.See, for example, E. R. Davidson, and W. T. Borden, J. Phys. Chem. 87, 4783 (1983).
51.E. A. Salter, H. Sekino, and R. J. Bartlett, J. Chem. Phys. 87, 502 (1987).
52.R. Kobayashi, H. Koch, P. Jo/gensen, and T. J. Lee, Chem. Phys. Lett. 211, 94 (1993).
53.J. F. Stanton, J. Gauss, and R. J. Bartlett, J. Chem. Phys. 94, 4084 (1991).
54.J. D. Watts, J. F. Stanton, J. Gauss, and R. J. Bartlett, J. Chem. Phys. 94, 4320 (1991).
55.J. F. Stanton, J. Gauss, and R. J. Bartlett, J. Chem. Phys. 97, 5554 (1992). This paper also discusses the use of Brueckner determinants in the treatment of symmetry breaking problems.
56.J. F. Stanton and J. Gauss (unpublished).
57.For a review, see Ref. 50.
58.A related approach is electron propagator theory which has been applied by Ortiz to problems of this type [see, for example, J. V. Ortiz, J. Chem. Phys. 99, 6727 (1993)].
58.Analytic gradients have also been implemented for the simplest correlated (non-Koopmans) variant of EPT theory [J. Cioslowski and J. V. Ortiz, J. Chem. Phys. 96, 8379 (1992)].
59.D. Feller, E. S. Huyser, W. T. Borden, and E. R. Davidson, J. Amer. Chem. Soc. 105, 1459 (1983).
60.A. D. McLean, B. H. Lengsfield, J. Pacansky, and Y. Ellinger, J. Chem. Phys. 83, 3567 (1985).
61.The DZP basis used here is based on the double-zeta contractions of Dunning [T. H. Dunning, J. Chem. Phys. 58, 2823 (1970)]
61.augmented by a standard set of polarization functions [L. T. Redmon, G. D. Purvis, and R. J. Bartlett, J. Amer. Chem. Soc. 101, 2856 (1979)].
62.The treatment of in the QRHF-CCSD(T) is a generalization of the standard CCSD(T) method [K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989);
62.R. J. Bartlett, J. D. Watts, S. A. Kucharski, and J. Noga, Chem. Phys. Lett. 165, 513 (1990)]
62.for cases in which the Brillouin condition is not satisfied. Details are discussed in J. Gauss, W. J. Lauderdale, J. F. Stanton, J. D. Watts, and R. J. Bartlett, Chem. Phys. Lett. 182, 207 (1991).
63.J. Gauss, J. F. Stanton, and R. J. Bartlett, J. Chem. Phys. 95, 2639 (1991).
64.The TZ2P basis set for hydrogen, carbon, and oxygen atoms is described in P. G. Szalay, J. F. Stanton, and R. J. Bartlett, Chem. Phys. Lett. 193, 573 (1992).
65.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.
Article metrics loading...
Full text loading...
Most read this month
Most cited this month