Comparative ab initio studies on the molecular structure and spectroscopic properties of FeF2: Single reference versus multireference methods

Journal of Chemical Physics

Volumn 128, Issue 24, 2008, Pages

  Solomonik, Victor G ^a   Stanton, John F ^b   Boggs, James E ^b  

^a IVANOVO STATE UNIVERSITY OF CHEMISTRY AND TECHNOLOGY   (Russian Federation)

^b UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC PHYSICS; ATOMS; CALCULATIONS; CORRELATION METHODS; DESCRIBING FUNCTIONS; ELECTRIC EXCITATION; ELECTRONIC STATES; EQUATIONS OF MOTION; FLUORINE; FUNCTION EVALUATION; IRON; MATHEMATICAL OPERATORS; MOLECULAR ORBITALS; MOLECULES; ORBITS; PERTURBATION TECHNIQUES; PHOTOACOUSTIC EFFECT; PHOTORESISTS; QUANTUM CHEMISTRY; SPIN DYNAMICS; STRUCTURAL PROPERTIES;

(E ,2E) THEORY; (MIN ,MAX ,+) FUNCTIONS; (U ,V) OPERATOR; AB INITIO STUDIES; BASIS SETS; CCSD(T); COMPLETE BASIS SET (CBS); CORE VALENCE CORRELATIONS; CORRELATION TREATMENT; COUPLED CLUSTER (CC) METHOD; COUPLED-CLUSTER (CC); DIFFUSE FUNCTIONS; DIFLUORIDE; DOUGLAS KROLL; ELECTRON ATTACHMENTS; ELECTRONIC EXCITATION ENERGIES; FLUORINE ATOMS; MOLECULAR CALCULATIONS (MOCALC); MOLECULAR GEOMETRIES; MOLECULAR PROPERTIES; MULTIREFERENCE CALCULATIONS; MULTIREFERENCE STATE-SPECIFIC COUPLED-CLUSTER (CC) APPROACH; NONRELATIVISTIC; QUADRATIC FORCE FIELDS; SECOND ORDER PERTURBATION THEORY (GSBM); SINGLE REFERENCE (SR); SPECTROSCOPIC PROPERTIES; SPIN CONTAMINATION; SPIN ORBIT (SO); SPIN-ORBIT COUPLING EFFECTS; VIBRATIONAL FREQUENCIES;

SET THEORY;

EID: 46149122333     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2939574     Document Type: Article

References (44)

1. C. W. Bauschlicher, S. R. Langhoff, and H. Partridge, Modern Electronic Structure Theory. Advanced Series in Physical Chemistry Vol. 2, edited by, D. R. Yarkony, (World Scientific, Singapore, 1995), p. 1280.
2. B. O. Roos, K. Andersson, M. P. Fulscher, P.-A. Malmqvist, L. Serrano-Andres, K. Pierloot, and M. Merchan, Adv. Chem. Phys. ADCPAA 0065-2385 93, 219 (1996).
3. P. E. M. Siegbahn, Adv. Chem. Phys. ADCPAA 0065-2385 93, 333 (1996).
4. C. W. Bauschlicher, in Encyclopedia of Computational Chemistry, edited by, P. v. R. Schleyer, (Wiley, New York, 1998), p. 3084.
5. N. B. Balabanov and K. A. Peterson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2335444 125, 074110 (2006).
6. X. Li and J. Paldus, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2741265 126, 234303 (2007).
7. V. G. Solomonik, J. F. Stanton, and J. E. Boggs, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1853376 122, 094322 (2005).
8. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.443164 76, 1910 (1982).
9. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(89)87395-6 157, 479 (1989); R. J. Bartlett, J. D. Watts, S. A. Kucharski, and J. Noga, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(90)87031-L 165, 513 (1990).
10. H. Nakano, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.465674 99, 7983 (1993); H. Nakano, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(93) 89016-B 207, 372 (1993).
11. B. O. Roos, in Methods in Computational Molecular Physics, edited by, G. H. F. Diercksen, and, S. Wilson, (Reidel, Dordrecht, 1983), p. 161.
12. M. Nooijen and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.468592 102, 3629 (1995).
13. M. Douglas and N. M. Kroll, Ann. Phys. (N.Y.) APNYA6 0003-4916 10.1016/0003-4916(74)90333-9 82, 89 (1974); B. A. Hess, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.33.3742 33, 3742 (1986); G. Jansen and B. A. Hess, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.39.6016 39, 6016 (1989).
14. T. R. Furlani and H. F. King, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.448967 82, 5577 (1985); H. F. King and T. R. Furlani, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.540090707 9, 771 (1988); D. G. Fedorov and M. S. Gordon, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.481136 112, 5611 (2000).
15. D. G. Fedorov and J. P. Finley, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.64.042502 64, 042502 (2001).
16. N. B. Balabanov and K. A. Peterson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1998907 123, 064107 (2005).
17. T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.456153 90, 1007 (1989).
18. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/25/04, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact Karen Schuchardt for further information. http://www.emsl.pnl.gov/forms/basisform.html.
19. A. Halkier, T. Helgaker, P. Jorgensen, W. Klopper, and J. Olsen, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(99)00179-7 302, 437 (1999).
20. T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.473863 106, 9639 (1997).
21. T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic Structure Theory (Wiley, New York, 2000).
22. J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560440876 S26, 879 (1992).
23. P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.465990 99, 5219 (1993); P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.480886 112, 3106 (2000).
24. H.-J. Werner, P. J. Knowles, R. Lindh, MOLPRO, Version 2006.1, a package of ab initio programs, see http://www.molpro.net.
25. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, Jr, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.540141112 14, 1347 (1993); M. S. Gordon and M. W. Schmidt, in Theory and Applications of Computational Chemistry, the First Forty Years, edited by, C. E. Dykstra, G. Frenking, K. S. Kim, and, G. E. Scuseria, (Elsevier, Amsterdam, 2005).
26. J. F. Stanton, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.468144 101, 371 (1994).
27. J. Gauss, in Encyclopedia of Computational Chemistry, edited by, P. v. R. Schleyer, (Wiley, New York, 1998), p. 615.
28. R. J. Bartlett, Int. J. Mol. Sci. IJMCFK 1422-0067 3, 579 (2002).
29. Yu. Ralchenko, F.-C. Jou, D. E. Kelleher, A. E. Kramida, A. Musgrove, J. Reader, W. L. Wiese, and K. Olsen, NIST Atomic Spectra Database (version 3.1.3), National Institute of Standards and Technology, Gaithersburg, MD, see http://physics.nist.gov/asd3.
30. J. W. Hastie, R. H. Hauge, and J. L. Margrave, J. Chem. Soc., Chem. Commun. JCCCAT 0022-4936 1969, 1452.
31. J. W. Hastie, R. H. Hauge, and J. L. Margrave, J. Less-Common Met. JCOMAH 0022-5088 10.1016/0022-5088(75)90205-2 39, 309 (1975).
32. M. Hargittai, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 10.1021/cr970115u 100, 2233 (2000).
33. A. G. Gershikov, N. Yu. Subbotina, and G. V. Girichev, Zh. Strukt. Khim. ZSTKAI 0044-4634 27 (5), 36 (1986).
34. N. Vogt, J. Mol. Struct. JMOSB4 0022-2860 570, 189 (2001).
35. S. G. Wang and W. H. E. Schwarz, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.477359 109, 7252 (1998).
36. V. V. Sliznev, N. Vogt, and J. Vogt, J. Mol. Struct. JMOSB4 0022-2860 780-781, 247 (2006).
37. A. J. H. Wachters, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1673095 52, 1033 (1970).
38. M. Hargittai, M. Kolonits, J. Tremmel, J.-L. Forquet, and G. Ferey, Struct. Chem. STCHES 1040-0400 10.1007/BF00675786 1, 75 (1990).
39. G. V. Girichev, D. A. Kostjuschin, V. I. Petrova, and S. A. Schlykov, Zh. Strukt. Khim. ZSTKAI 0044-4634 32 (4), 62 (1991).
40. M. Hargittai, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2121528 123, 196101 (2005).
41. P. O. Widmark, P. A. Malmqvist, and B. Roos, Theor. Chim. Acta TCHAAM 0040-5744 10.1007/BF01120130 77, 291 (1990).
42. R. Pou-Amerigo, M. Merchan, I. Nebot-Gil, P. O. Widmark, and B. Roos, Theor. Chim. Acta TCHAAM 0040-5744 10.1007/BF01114922 92, 149 (1995).
43. S. B. Osin, D. I. Davliatshin, and J. S. Ogden, J. Fluorine Chem. JFLCAR 0022-1139 10.1016/0022-1139(95)03371-8 76, 187 (1996).
44. Yu. B. Predtechenskii and L. D. Shcherba, Proceedings of the 12th All-Union Symposium on Vibrational Spectra Applications in Inorganic and Coordination Chemistry, Minsk, USSR, 1989, p. 75.