Posted by Ignacio Fdez. Galván on October 26, 2013 at 11:17:12:
In Reply to: VIBROT posted by Jeff on September 23, 2013 at 17:35:31:
: Is there a limit to the number of vibrational levels that can be calculated in VIBROT? Is 40 the maximum value you can request?
I think the maximum is currently 200, but it can be easily modified in the source code (src/vibrot/dimensions.inc).
High vibrational levels may cause troubles if they are close to the dissociation limit or if they are very close to each other (try reducing the STEP keyword in this case). With a sample input I might be able to give further advice.