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.
Spin-restricted open-shell coupled-cluster theory for excited states
1.J. F. Stanton and R. J. Bartlett, J. Chem. Phys. 98, 7029 (1993).
2.H. Koch and P. Jo/rgensen, J. Chem. Phys. 93, 3333 (1990);
2.H. Koch, H. J. Aa. Jensen, T. Helgaker, and P. Jo/rgensen, J. Chem. Phys. 93, 3345 (1990).
3.U. Kaldor, Theor. Chim. Acta 80, 427 (1991);
3.C. M. L. Rittby and R. J. Bartlett, Theor. Chim. Acta 80, 469 (1991).
4.H. Nakatsuji, Chem. Phys. Lett. 39, 562 (1978).
5.M. J. Nooijen and R. J. Bartlett, J. Chem. Phys. 106, 6441 (1997).
6.K. Emrich, Nucl. Phys. A 351, 379 (1981).
7.H. Sekino and R. J. Bartlett, Int. J. Quantum Chem., Symp. 18, 255 (1984);
7.J. Geertsen, M. Rittby, and R. J. Bartlett, Chem. Phys. Lett. 164, 57 (1989).
8.D. C. Comeau and R. J. Bartlett, Chem. Phys. Lett. 207, 414 (1993).
9.H. Monkhorst, Int. J. Quantum Chem., Symp. 11, 421 (1977).
10.G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
11.J. F. Stanton, C. M. Huang, and P. G. Szalay, J. Chem. Phys. 101, 356 (1994);
11.J. F. Stanton and J. Gauss, J. Chem. Phys. 104, 9859 (1996);
11.J. D. Watts, S. R. Gwaltney, and R. J. Bartlett, J. Chem. Phys. 105, 6979 (1996);
11.J. E. Del Bene, J. D. Watts, and R. J. Bartlett, J. Chem. Phys. 106, 6051 (1997);
11.J. F. Stanton and J. Gauss, Spectrochim. Acta A 53, 1153 (1997);
11.O. Christiansen, J. F. Stanton, and J. Gauss, J. Chem. Phys. 108, 3987 (1998);
11.O. Christiansen and P. Jo/rgensen, J. Am. Chem. Soc. 120, 3423 (1998);
11.S. R. Gwaltney and R. J. Bartlett, J. Chem. Phys. 108, 6790 (1998);
11.O. Christiansen, J. Gauss, J. F. Stanton, and P. Jo/rgensen, J. Chem. Phys. 111, 525 (1999).
12.H. Koch, O. Christiansen, P. Jo/rgensen, and J. Olsen, Chem. Phys. Lett. 244, 75 (1994).
13.J. F. Stanton, J. Gauss, N. Ishikawa, and M. Head-Gordon, J. Chem. Phys. 103, 4160 (1995).
14.J. D. Watts and R. J. Bartlett, Chem. Phys. Lett. 233, 81 (1995);
14.J. D. Watts and R. J. Bartlett, Chem. Phys. Lett. 258, 581 (1996).
15.H. Koch, O. Christiansen, P. Jo/rgensen, A. S. de Merás, and T. Helgaker, J. Chem. Phys. 106, 1808 (1997);
15.O. Christiansen, H. Koch, and P. Jo/rgensen, J. Chem. Phys. 105, 1451 (1996).
16.J. F. Stanton, J. Chem. Phys. 99, 8840 (1993);
16.J. F. Stanton and J. Gauss, J. Chem. Phys. 100, 4695 (1994);
16.J. F. Stanton and J. Gauss, Theor. Chim. Acta 91, 267 (1995).
17.O. Christiansen, H. Koch, A. Halkier, P. Jo/rgensen, T. Helgaker, and A. S. de Merás, J. Chem. Phys. 105, 6921 (1996).
18.C. Ochsenfeld, J. Gauss, and R. Ahlrichs, J. Chem. Phys. 103, 7401 (1995).
19.P. G. Szalay, G. Fogarasi, and L. Nemes, Chem. Phys. Lett. 263, 91 (1996);
19.P. G. Szalay, J. Chem. Phys. 105, 2735 (1996).
20.O. Hampe, G. Koretsky, M. Gegenheimer, C. Huber, M. M. Kappes, and J. Gauss, J. Chem. Phys. 107, 7085 (1997).
21.M. Rittby and R. J. Bartlett, J. Phys. Chem. 92, 3033 (1988).
22.D. Jayatilaka and T. J. Lee, J. Chem. Phys. 98, 9734 (1993).
23.C. L. Janssen and H. F. Schaefer, Theor. Chim. Acta 79, 1 (1991).
24.P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. 99, 5219 (1993).
25.P. Neogrády, M. Urban, and I. Hubač, J. Chem. Phys. 100, 3706 (1994).
26.X. Li and J. Paldus, J. Chem. Phys. 101, 8812 (1994).
27.P. G. Szalay and J. Gauss, J. Chem. Phys. 107, 9028 (1997).
28.A. Bunge, J. Chem. Phys. 53, 20 (1970).
29.It should be noted that both the number of projected Schrödinger and spin equations equals the number of amplitudes in the cluster operator and, thus, the complete set of equations contains redundancies which must be eliminated. For the untruncated as well as for the closed-shell case, the simplest solution is to ignore the projected spin equations, as those are automatically fulfilled as soon as the projected Schrödinger equations holds. This solution, however, is not entirely satisfying (though used in the traditional spin–orbital CC approaches such as UHF-CC or ROHF-CC) for open-shell systems, as for these cases the projected spin equations do not automatically hold with the solution of the corresponding projected energy equations.
30.For a detailed proof, see the Appendix of Ref. 27.
31.It should be noted that this statement does not hold for truncated cases. However, to obtain a matching number of amplitudes and equations, the only viable option seems to be to skip the projection of the Schrödinger equations on in order to exploit the spin equations.
32.O. Heun, P. G. Szalay, and J. Gauss (to be published).
33.J. F. Stanton, J. Chem. Phys. 101, 371 (1994).
34.J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, Int. J. Quantum Chem., Symp. 26, 879 (1992).
35.With our spin–orbital implementation, the costs for SR-CCSD-LRT calculations are essentially identical to those of traditional UHF or ROHF based CCSD-LRT/EOM-CCSD calculations, as all additionally required steps scale at most as with as the number of basis functions.
36.B. O. Roos and P. E. M. Siegbahn, in Methods of Electronic Structure Theory, edited by H. F. Schaefer III (Plenum, New York, 1977), p. 277.
37.X. Li and J. Paldus, J. Chem. Phys. 102, 8897 (1995).
38.The same double excitations have been found essential to be included in the single CI description of the excited states of open shell molecules by Maurice and Head-Gordon
38.[D. Maurice and M. Head-Gordon, J. Phys. Chem. 100, 6131 (1996)].
39.The MR-CI calculations were carried out employing an excitation space consisting of all single and double excitations with respect to a CAS reference space and molecular orbitals obtained at the MCSCF level for the corresponding CAS wave function. A full valence CAS space comprising all valence orbitals and electrons has been employed in the calculation of OH, CN, and To be able to describe all considered states, the reference space was augmented by one additional σ and π orbital in case of BeH and by one additional σ orbital for NO. For a seven-orbital five-electron CAS reference was used. All electronic states of interest were treated separately, i.e., orbitals were indvidually optimized for each state. However, for a proper representation of the non-Abelian point group symmetries in case of linear molecules, the two components of the and states, respectively, were treated together in a so-called state-averaged MCSCF procedure. In addition, it was necessary to optimize the orbitals for the state of NO in a state-averaged MCSCF calculations which included also the state. A further exception was necessary in case of CH, where the same set of orbitals obatined from state-averaged MCSCF calculations including two components of the state and both and states have been used in all excited state calculations.
39.All calculations have been carried out using version 5.5 of the COLUMBUS suite of codes [R. Shepard, I. Shavitt, R. M. Pitzer, D. C. Comeau, M. Pepper, H. Lischka, P. G. Szalay, R. Ahlrichs, F. B. Brown, and J.-G. Zhao, Int. J. Quantum Chem. S22, 149 (1988)].
40.J. D. Watts and R. J. Bartlett, J. Chem. Phys. 101, 3073 (1994).
41.G. Herzberg, Molecular Spectra and Molecular Structure, Vol. I: Spectra of Diatomic Molecules (Van Nostrand, Princeton, 1950).
42.A. Sadlej, Theor. Chim. Acta 79, 123 (1991).
43.D. Maurice and M. Head-Gordon, Int. J. Quantum Chem., Symp. 29, 361 (1995) and references therein.
44.T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
45.R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
Article metrics loading...
Full text loading...
Most read this month
Most cited this month