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August 23, 2019

Z-Matrix Editing Not Working Log Out | Topics | Search
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Author Message
Kimberly Mullane
Unregistered guest
Posted on Wednesday, January 30, 2019 - 10:18 am:   

Hi,

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. Edited Z-Matrix

Any idea what I'm doing wrong?
-KM
JR Schmidt
Moderator
Username: Schmidt

Post Number: 638
Registered: 11-2006
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.

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