IRCMax Keyword
Last Update:
06/04/2001
| Description |
Performs an IRCMax calculation using the methods of Petersson and coworkers [355]. Taking a transition structure as its input, this calculation type finds the maximum energy along a specified reaction path.
| Required Input |
IRCMax requires two model chemistries as its options, separated by two slashes: IRCMax(model2// model1). Here is an example route section:
# IRCMax(B3LYP/6-31G(d,p)//HF/6-31G(d,p))
This calculation will find the point on the HF/6-31G(d,p) reaction path where the B3LYP/6-31G(d,p) energy is at its maximum.
| Availability |
Analytic gradients are required for the IRC portion of the calculation (model1 above). Any energy method may be used for model2.