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AG Tavan - Projects
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OM2/MRCI: An efficient QM method to describe electronically excited states of dye molecules (Virtual Single Molecule Spectroscopy in Condensed Phase) A multi-reference configuration interaction algorithm [Tavan 1985, Tavan 1987, Grossjean 1988], which is based on an efficient algorithm for matrix element evaluation using spincoupled particle-hole excitations as generators of CI basis functions [Tavan 1980], has been thoroughly revised [Strodel 2002]. By the use of tree structures for storage of MRCI bases the computational complexity of the algorithm has been improved by several orders of magnitude paying off particularly in the case of perturbationally selected MRCI expansions. The MRCI program has been combined with the recently developed valence shell model Hamiltonian OM2 [1] that overcomes deficiencies of previous methods. The performance of OM2/MRCI has been evaluated using the smallest polyene, butadiene, as a challenging test case. The results are in excellent agreement with spectrostcopic findings and explain, why ab-initio methods tend to produce failures and why simple methods solely addressing the correlations of the pi-electrons of conjugated molecules [Tavan 1986, Tavan 1987, Grossjean 1988] provide correct descriptions of the uv/vis spectra. [1] W. Weber und W. Thiel, Theoretical Chemistry Accounts, 103, 495 (2000)
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Letzte Änderung: 2023-10-31 16:51
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