|Posted on Wednesday, January 30, 2019 - 10:18 am: |
I'm trying to complete Exercise 30-31 in the webMO user guide (optimizing transition states). I have edited the Z-matrix according to the instructions (see attachment), then click OK. But after performing a PM3 geometry optimization, the C-C bond lengths are no longer 2.2 A, but have reverted back to normal 1.5 A bond lengths. I'm using webMO to support GAMESS.
Any idea what I'm doing wrong?
Post Number: 638
|Posted on Wednesday, January 30, 2019 - 10:55 am: |
Interestingly, it appears that GAMESS no longer respects frozen variables specified in this manner. We we need to update WebMO to us a different method in the future.
Any other code should work fine.