g98 Intrinsic reaction calculation
- From: "Curtis Hoganson" <hoganson "-at-"
dplus.net>
- Subject: g98 Intrinsic reaction calculation
- Date: Mon, 13 Dec 1999 10:35:48 -0500
Greetings,
I have used gaussian98 to optimize to a putative transition state, to
test the stationary point with a frequency calculation, and to perform
an intrinsic reaction coordinate calculation to determine that the
reactant and product are those desired. For these jobs, a single
checkpoint file was used.
I would now like to reoptimize the transition state using a larger
basis set, so my questions are: does the checkpoint file after the irc
calculation still contain the force constant information for the
transition state geometry, and if so, what input command can I use to
specify that the correct (cartesian) force constants should be read from
the checkpoint file?
[Clearly, I could have avoided this problem by copying and saving the
checkpoint file from the frequency calculation, and in future will do
so. ]
Thanks for any help.
Curtis Hoganson
hoganson "-at-" dplus.net
Dept of Chemistry, University of Delaware