Theoretical studies of electronically excited states of molecular systems using multiconfigurational Perturbation theory

Accounts of Chemical Research

Volumn 32, Issue 2, 1999, Pages 137-144

  Roos, Björn O ^a  

^a LUND UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

CHROMIUM; NITRITE REDUCTASE; PLASTOCYANIN;

CHEMICAL BINDING; CHEMICAL STRUCTURE; QUANTUM CHEMISTRY; REVIEW; SPECTRUM; STRUCTURE ANALYSIS;

EID: 0032948388     PISSN: 00014842     EISSN: None     Source Type: Journal    
DOI: 10.1021/ar960091y     Document Type: Review

References (28)

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3. Andersson, K.; Malmqvist, P.-Å.; Roos, B. O. Second-order perturbation theory with a complete active space self-consistent field reference function. J. Chem. Phys. 1992, 96, 1218.
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5. Roos, B. O.; Fülscher, M. P.; Malmqvist, P.-Å.; Merchán, M.; Serrano-Andrés, L. Theoretical studies of electronic spectra of organic molecules. In Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy Langhoff, S. R., Ed.; Kluwer Academic Publishers: Dordrecht, The Netherlands, 1995; p 357.
6. Roos, B. O.; Andersson, K.; Fülscher, M. P.; Malmqvist, P.-Å.; Serrano-Andrés, L; Pierloot, K.; Merchan, M. Multiconfigurational perturbation theory: Applications in electronic spectroscopy. In Advances in Chemical Physics: New Methods in Computational Quantum Mechanics, Vol. XCIII:219; Prigogine, I., Rice, S. A., Eds.; John Wiley & Sons: New York, 1996.
7. Foresman, J. B.; Head-Gordon, M.; Pople, J. A.; Frisch, M. J. Toward a systematic orbital theory for excited states. J. Phys. Chem. 1992, 96, 135.
8. 2 potential energy curve studied with multiconfigurational second-order perturbation theory. Chem. Phys. Lett. 1994, 230, 391.
9. 2. Chem. Phys. Lett. 1995, 237, 212.
10. 2 potential revisited. Chem. Phys. Lett. 1995, 245, 215.
11. 2 have been obtained from CASSCF/ CASPT2 calculations with 12 electrons in 12 active orbitals (3d and 4s). A basis set of the ANO type was used with the size 7s6p5d4f2g constructed to account also for 3s,3p correlation (J. Persson and P. R. Taylor, private communication).
12. Serrano-Andrés, L; Merchán, M.; Nebot-Gil, I.; Roos, B. O.; Fülscher, M. P. Theoretical study of the electronic spectra of cyclopentadiene, pyrrole, and furan. J. Am. Chem. Soc. 1993, 115, 6184.
13. Serrano-Andrés, L.; Merchán, M.; Fülscher, M.; Roos, B. O. A theoretical study of the electronic spectrum of thiophene. Chem. Phys. Lett. 1993, 211, 125.
14. Serrano-Andrés, L.; Merchán, M.; Nebot-Gil, I.; Lindh, R.; Roos, B. O. Towards an accurate molecular orbital theory for excited states: Ethene, butadiene, and hexatriene. J. Chem. Phys. 1993, 98, 3151.
15. Serrano-Andrés, L; Lindh, R.; Roos, B. O.; Merchán, M. Theoretical study of the electronic spectrum of all-trans-1,3,5,7-octatetraene. J. Phys. Chem. 1993, 97, 9360.
16. Serrano-Andrés, L.; Roos, B. O.; Merchán, M. Theoretical study of the electronic spectra of cis-1,3,5-hexatriene and cis-1,3-butadiene. Theor. Chim. Acta 1994, 87, 387.
17. Roos, B. O.; Merchán, M.; McDiarmid, R.; Xing, X. Theoretical and experimental determination of the electronic spectrum of norbornadiene. J. Am. Chem. Soc. 1994, 116, 5927.
18. Merchán, M.; González-Luque, R.; Roos, B. O. A theoretical determination of the electronic spectrum of methylenecyclopropene. Theor. Chim. Acta 1996, 94, 143.
19. Merchán, M.; Serrano-Andrés, L; Slater, L. S.; Roos, B. O.; McDiarmid, R.; Xing, X. Electronic spectra of 1,4-cyclohexadiene and 1,3-cyclohexadiene: A combined experimental and theoretical contribution. J. Phys. Chem., in press.
20. Ryde, U.; Olsson, M. H. M.; Roos, B. O.; Pierloot, K.; De Kerpel, J. O. A. Computations of biomolecules: Structural and spectroscopic properties of blue copper proteins. Encycl. Comput. Chem.; Schleyer, P. v. R., Ed.; John Wiley & Sons Ltd.: Chichester, England, 1998.
21. Ryde, U.; Olsson, M. H. M.; Pierloot, K.; Roos, B. O. The cupric geometry of blue copper proteins is not strained. J. Mol. Biol. 1996, 261, 586.
22. Pierloot, K.; De Kerpel, J. O. A.; Ryde, U.; Roos, B. O. Theoretical study of the electronic spectrum of plastocyanin. J. Am. Chem. Soc. 1997, 119, 218.
23. De Kerpel, J. O. A.; Pierloot, K.; Ryde, U.; Roos, B. O. A theoretical study of the strctural and spectroscopic properties of stellacyanin. J. Phys. Chem., in press.
24. K. Pierloot, private communication.
25. The basis sets used in these calculations were of the generally contracted atomic natural orbital type (ANO-DZ) with up to f-type functions on Cu and d-type functions on S, but with no polarization functions on C, N, and H.
26. 2. J. Phys. Chem. 1993, 97, 816.
27. 2. Chem. Phys. Lett. 1983, 94, 443.
28. 2 molecule. Ber. Bunsen-Ges. Phys. Chem. 1987, 91, 724.