Rep:Mod:phys3 notes 15-16
Module 3
The Cope Rearrangement Tutorial
Optimising the Reactants and Products
Optimising the "Chair" and "Boat" Transition Structures
(a)
Creating the guess structure using the controls is quite a difficult task. Due to the issue in (c), students are trying to make fragments that are exactly 2.2A apart. Perhaps it's worth mentioning that using point group/symmetrise to the appropriate symmetry is far easier. -tam10 14/10/2015
(c)
Not enough people are reading the notes underneath, instead following instructions, submitting and wondering why gaussian has ignored the frozen bond specifications. The fix requires a manipulation of the .gjf file which needs to be shown to everyone having this problem as they don't understand the note by Lee. -tam10 14/10/2015
(d)
A more serious problem is that most students are finding they can't open the .chk file (bad bond error). Seems to be a glitch and this problem can't be reproduced on the cluster. -tam10 14/10/2015