The singlet and triplet states of phenyl cation. A hybrid approach for locating minimum energy crossing points between non-interacting potential energy surfaces

Theoretical Chemistry Accounts

Volumn 99, Issue 2, 1998, Pages 95-99

  Harvey, Jeremy N ^a,b   Aschi, Massimiliano ^a   Schwarz, Helmut ^a   Koch, Wolfram ^a  

^a TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

^b HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

Minimum energy crossing points; Phenyl cation

Indexed keywords

EID: 0032371420     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002140050309     Document Type: Article

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24. The gradient g used is in fact g′, an approximation to g derived from the low-level gradients. The expression used to derive it is identical to Eq. (2), and is therefore not repeated here
25. This is not entirely accurate, because whereas all 3N-6 internal coordinates are optimized at the lower-level for stationary points, for the MECP, only 3N-7 coordinates are, the extra coordinate set being set by the constraint that the high-level energies must be identical. This is, however, expected to make only a very small difference in energy
26. 1 minimum
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