A simple correction to final state energies of doublet radicals described by equation-of-motion coupled cluster theory in the singles and doubles approximation

Theoretical Chemistry Accounts

Volumn 93, Issue 5, 1996, Pages 303-313

  Stanton, John F ^a   Gauss, Jürgen ^b  

^a UNIVERSITY OF TEXAS AT AUSTIN   (United States)

^b UNIVERSITY OF KARLSRUHE   (Germany)

Author keywords

Doubles approximation; Doublet radicals; Energy correction; Singles approximation

Indexed keywords

EID: 7644231366     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002140050154     Document Type: Article

References (29)

1. See, for example, Pearson RG (1976) Symmetry rules for chemical reactions. Wiley, New York
2. Davidson ER, Borden WT (1983) J Phys Chem 87:4783, and references therein
3. See, for example, McLean AD, Lengsfield BH, Pacansky J, Ellinger Y (1985) J Chem Phys 83:3567
4. Mattie R (1995) PhD thesis, University of Florida
5. Stanton JF, Gauss J (1994) J Chem Phys 101:8938
6. 6: The EOMIP-CCSD method is equivalent to the multireference Fock space coupled-cluster method, when the latter is restricted to single- and double-excitation operators and applied to the sector of Fock space containing n-1 electrons. Reviews of the Fock space approach are listed in Ref. [12]
7. Purvis GD, Bartlett RJ (1982) J Chem Phys 76:1910
8. Stanton JF (1991) Chem Phys Lett 237:20; Kaldor U (1991) Chem Phys Lett 185:131; Kaldor U (1990) Chem Phys Lett 166:599; Kaldor U (1990) Chem Phys Lett 170:17
9. Stanton JF (1991) Chem Phys Lett 237:20; Kaldor U (1991) Chem Phys Lett 185:131; Kaldor U (1990) Chem Phys Lett 166:599; Kaldor U (1990) Chem Phys Lett 170:17
10. Stanton JF (1991) Chem Phys Lett 237:20; Kaldor U (1991) Chem Phys Lett 185:131; Kaldor U (1990) Chem Phys Lett 166:599; Kaldor U (1990) Chem Phys Lett 170:17
11. Stanton JF (1991) Chem Phys Lett 237:20; Kaldor U (1991) Chem Phys Lett 185:131; Kaldor U (1990) Chem Phys Lett 166:599; Kaldor U (1990) Chem Phys Lett 170:17
12. Stanton JF, Gauss J (1995) J Chem Phys 103:1064
13. Pal S, Rittby M, Bartlett RJ (1989) Chem Phys Lett 160:212
14. Nooijen M (1992) PhD thesis, Vrije Universiteit, Amsterdam
15. For reviews of FSMRCC theory and its application to chemistry, see: Rittby CML, Bartlett RJ (1991) Theo Chim Acta 80:469; Kaldor U (1991) Theo Chim Acta 80:427. Also equivalent to EOMIP-CCSD is the "coupled cluster Green's function" of Nooijen and Snyders, which has also been implemented computationally [Nooijen M, Snijders JG (1993) Int J Quantum Chem 48:15]. The latter work is notable in that it presents a discussion of the wavefunction 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
16. For reviews of FSMRCC theory and its application to chemistry, see: Rittby CML, Bartlett RJ (1991) Theo Chim Acta 80:469; Kaldor U (1991) Theo Chim Acta 80:427. Also equivalent to EOMIP-CCSD is the "coupled cluster Green's function" of Nooijen and Snyders, which has also been implemented computationally [Nooijen M, Snijders JG (1993) Int J Quantum Chem 48:15]. The latter work is notable in that it presents a discussion of the wavefunction 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
17. For reviews of FSMRCC theory and its application to chemistry, see: Rittby CML, Bartlett RJ (1991) Theo Chim Acta 80:469; Kaldor U (1991) Theo Chim Acta 80:427. Also equivalent to EOMIP-CCSD is the "coupled cluster Green's function" of Nooijen and Snyders, which has also been implemented computationally [Nooijen M, Snijders JG (1993) Int J Quantum Chem 48:15]. The latter work is notable in that it presents a discussion of the wavefunction 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
18. Haque A, Kaldor U (1985) Chem Phys Lett 120:261
19. See Lowdin PO (1962) J Math Phys 3:969 and reference therein
20. Despite the differences between A and H, it should be remembered that they differ by a similarity transformation and therefore have identical spectra if the basis of n-1 electron determinants is not truncated
21. See, for example, Refs. [9, 10]
22. In the text, orbitals labeled i, j, k ... are those that are occupied in |0, while those labeled a, b, c ... are unoccupied
23. See, for example, Bartlett RJ, Watts JD, Kucharski SA, Noga J (1990) Chem Phys Lett 165:513
24. [2]. This is identical to the triples correction used in the CCSD(T) method [see Ref. [18] and Raghavachari K, Trucks GW, Head-Gordon M, Pople JA (1989) Chem Phys Lett 157:479], except that the deexcitation amplitudes used in that approach are taken to be those of the T operator rather than those of ∧
25. Stanton JF, Gauss J, unpublished calculations
26. See, for example, Stanton JF, Gauss J, Watts JD, Bartlett RJ (1991) J Chem Phys 94:4334
27. Watts JD, Bartlett RJ (1995) Chem Phys Lett 233:81
28. Dunning TH (1971) J Chem Phys 55:716 Polarization exponents are taken from: Redmon LT, Purvis GD, Bartlett RJ (1979) J Amer Chem Soc 101:2856
29. Dunning TH (1971) J Chem Phys 55:716 Polarization exponents are taken from: Redmon LT, Purvis GD, Bartlett RJ (1979) J Amer Chem Soc 101:2856