|Posted on Thursday, July 26, 2007 - 11:47 pm: |
I read in this forum that coordinate scans are not possible with GAMESS. Are any of the z-matrix editor features available? For example, is it possible to fix one or more coordinates in a geometry optimization calculation, using GAMESS? Thanks.
Post Number: 20
|Posted on Friday, July 27, 2007 - 9:25 am: |
Currently neither scanning or fixing a coordinate is possible with the z-matrix editor on conjunction with GAMESS.
GAMESS does not currently support coordinate scans (at least not in general internal coordinates), thus this is not possible.
Evidently GAMESS does now support holding internal coordinates fixed during an optimization, but this has not been implemented withing WebMO. I will try and add this in a future release.