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Ferderiksen, J.15
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Jørgensen, M.12
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0004235078
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MOPAC 6.00
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Stewart, J.J.P.1
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119
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0004180672
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120
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85086351860
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note
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[118]) PM3 PRECISE SYMMETRY EF GNORM=0.1 and a z-matrix, including dummy atoms, which reflects the symmetry. The orthogonally twisted conformations were calculated as biradicals, adding the keyword BIRADICAL.
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121
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0006164074
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note
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Keywords PM3 PRECISE SYMMETRY FORCE and the optimized z-matrix of the archive file. For the orthogonally twisted conformations, the keyword BIRADICAL was added and PRECISE was omitted.
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122
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0006253393
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note
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Keywords PM3 PRECISE SYMMETRY EF GNORM=0.1 for minima, and PM3 PRECISE SYMMETRY TS HESS=1 GNORM=0.1 for transition states. In cases where the transition state optimizations did not converge, the keywords RECALC=1 and DMAX=0.02 were added in a second and third try.
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123
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0006171351
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note
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For the IRC calculations, the dummy atoms and symmetry constraints were removed from the z-matrix in a MOPAC6 calculation with the keywords PM3 1SCF XYZ (symmetry constraints cannot be used in MOPAC6 intrinsic reaction coordinate calculations). Second derivatives were recalculated for this new z-matrix, using the keywords PM3 PRECISE FORCE ISOTOPE. Starting from these results, two IRC calculations for each transition state were run to follow the normal mode with imaginary frequency in both directions. The keywords were: PM3 PRECISE IRC=1 GNORM=.01 LARGE LET X-PRIORITY=5 NOINTER RESTART ISOTOPE. In cases where the calculation ran out of time, it was restarted using the Keywords PM3 PRECISE IRC GNORM=.01 LARGE LET X-PRIORITY=5 NOINTER RESTART ISOTOPE.
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126
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0000618150
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D. K. Hoffman, R. S. Nord, K. Ruedenberg, Theor. Chim. Acta 1986, 69, 265-279.
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Hoffman, D.K.1
Nord, R.S.2
Ruedenberg, K.3
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