Description
This method keyword requests an excited state energy calculation using the ZIndo/S method [ Ridley73 J. E. Ridley and M. C. Zerner, “An Intermediate Neglect of Differential Overlap Technique for Spectroscopy: Pyrrole and the Azines,” Theor. Chem. Acc., 32 (1973) 111-34. DOI: , Ridley76 J. E. Ridley and M. C. Zerner, “Triplet states via Intermediate Neglect of Differential Overlap: Benzene, Pyridine, and Diazines,” Theor. Chem. Acc., 42 (1976) 223-36. DOI: , Bacon79 A. D. Bacon and M. C. Zerner, “An Intermediate Neglect of Differential Overlap Theory for Transition Metal Complexes: Fe, Co, and Cu Chlorides,” Theor. Chem. Acc., 53 (1979) 21-54. DOI: , Zerner80 M. C. Zerner, G. H. Lowe, R. F. Kirchner, and U. T. Mueller-Westerhoff, “An Intermediate Neglect of Differential Overlap Technique for Spectroscopy of Transition-Metal Complexes. Ferrocene,” J. Am. Chem. Soc., 102 (1980) 589-99. DOI: , CorreaDeMello82 P. Corrêa de Mello, M. Hehenberger and M. C. Zerner, “Converging SCF Calculations on Excited States,” Int. J. Quantum Chem., 21 (1982) 251-59. DOI: , Anderson86 W. P. Anderson, W. D. Edwards, and M. C. Zerner, “Calculated Spectra of Hydrated Ions of the First Transition-Metal Series,” Inorganic Chem., 25 (1986) 2728-32. DOI: , Hanson87 L. K. Hanson, J. Fajer, M. A. Thompson, and M. C. Zerner, “Electrochromic Effects of Charge Separation in Bacterial Photosynthesis - Theoretical Models,” J. Am. Chem. Soc., 109 (1987) 4728-30. DOI: , Thompson91 M. A. Thompson and M. C. Zerner, “A Theoretical Examination of the Electronic Structure and Spectroscopy of the Photosynthetic Reaction Center from Rhodopseudomonas viridis,” J. Am. Chem. Soc., 113 (1991) 8210-15. DOI: , Zerner91 M. C. Zerner, in Reviews of Computational Chemistry, Ed. K. B. Lipkowitz and D. B. Boyd, Vol. 2 (VCH Publishing, New York, 1991) 313-66. DOI: ]. Note that ZIndo calculations must not specify a basis set keyword.
オプション
Options
Singlets
Solve only for singlet excited states. Only effective for closed-shell systems, for which it is the default.
Triplets
Solve only for triplet excited states. Only effective for closed-shell systems.
50-50
Solve for half triplet and half singlet states. Only effective for closed-shell systems.
Root=N
Specifies the “state of interest.” The default is the first excited state (N=1).
NStates=M
Solve for M states (the default is 3). If 50-50 is requested, NStates gives the number of each type of state for which to solve (i.e., the default is 3 singlets and 3 triplets).
Add=N
Read converged states off the checkpoint file and solve for an additional N states.
Window=(m[,n])
The two values specify the starting and ending orbitals to be used. The default is to use all orbitals. A value of zero indicates the first or last orbital, depending on where it is used. If the value for the first orbital is negative (-m), then the highest m orbitals are retained; the value for the last orbital is negative (-n), then the highest n orbitals are frozen. If m is positive and n is omitted, n defaults to 0. If m is negative and n is omitted, then the highest |m| occupied and lowest |m| virtual orbitals are retained.
適用範囲
Availability
Energies only. The Density keyword is ignored for ZIndo calculations.