Nonempirical calculations of the LiBO molecule
- 13 Downloads
Methodical aspects of nonempirical calculations of the energy of molecules associated with the use of restricted basis sets of AO's and configuration expansions have been considered in the example case of the LiBO molecule. A variant of the optimization of the parameters of basis functions on the basis of the conception of "atoms in molecules" has been proposed. It has been shown that the correct description of the potential surface of the LiBO molecule is impossible without consideration of electron correlation, and the main contributions to the correlation corrections have been derived.
KeywordsBasis Function Potential Surface Electron Correlation Correct Description Correlation Correction
Unable to display preview. Download preview PDF.
- 1.A. V. Nemukhin, J. E. Almlöf, and A. Heiberg, "SCF and CASSCF studies of geometrical rearragenments in LiBO," Theor. Chim. Acta, 59, NO. 1, 9–16 (1981).Google Scholar
- 2.A. V. Nemukhin and N. F. Stepanov, "Importance of correlation in LiBO," ibid., 67, No. 4, 287–292 (1985).Google Scholar
- 3.Yu. G. Khait, V. F. Brattsev, and A. V. Tulub, "Iterative construction of an optimal molecular basis set on the basis of the concept of ‘atoms in molecules’," Dokl. Akad. Nauk SSSR, 271, No. 1, 126–129 (1983).Google Scholar
- 4.J. Almlöf, A. V. Nemukhin, and A. Heiberg, "Treatment of excited states in the CASSCF method: Application to BO", Int. J. Quant. Chem., 20, No. 3, 655–667 (1981).Google Scholar
- 5.A. V. Nemukhin, "Realization of one of the variants of the direct configuration interaction method," Vestn. Mosk. Univ., Khim., 23, No. 4, 336–340 (1982).Google Scholar
- 6.C. Roetti and E. Clementi, "Simple basis sets for molecular wave functions containing atoms from Z=2 to Z=54," J. Chem. Phys., 60, No. 12, 4725–4729 (1974).Google Scholar
- 7.P. E. M. Siegbahn, J. Almlöf, A. Heiberg, and B. O. Roos, "The complete active space SCF (CASSCF) method in a Newton-Raphson formulation with application to the HNO molecule," ibid., 74, No. 4, 2384–2396 (1981).Google Scholar
- 8.L. T. Redmon, G. D. Purvis, and R. J. Bartlett, "Correlation effects in the isomeric cyanides: HNC ↔ HCN, LiNC ↔ LiCN, and BNC ↔ BCN," ibid., 72, No. 2, 986–991 (1980).Google Scholar
- 9.G. Chambaud, M. Gerad-Ain, E. Kassab, et al., "Valence-bond calculations with polarized atomic orbitals," Chem. Phys., 90, No. 3, 271–289 (1984).Google Scholar
- 10.V. A. Kurpievich, V. E. Klimenko, and O. V. Shramko, "Study of π-electron correlations in even polyenes with the use of canonical and localized orbials," Teor. Éksp. Khim., 13, No. 6, 723–730 (1977).Google Scholar
- 11.V. A. Kuprievich, V. E. Klimenko, and O. V. Shramko, "Structure of correlation contributions to the energy of even polyenes in their localized description," ibid., 14, No. 2, 213–216 (1978).Google Scholar