Editing
Tips for (TS) optimization
(section)
Jump to navigation
Jump to search
Warning:
You are not logged in. Your IP address will be publicly visible if you make any edits. If you
log in
or
create an account
, your edits will be attributed to your username, along with other benefits.
Anti-spam check. Do
not
fill this in!
= Internal Coordinates = Keywords "nosymm" and "cartesian" may help you to avoid the horrible "error in internal coordinates" Also, you can go on cesca and try version b, c, d, which apparently defines internal coordinates slightly differently. If you use keyword "cartesian", set "maxcycles=100" because at 101 it starts going crazy for no reason. Then, wait and restart the job. If you need "cartesian" but also a constrained optimization, a useful tip is to add a -1 in front of frozen atoms: H -1 0.000 0.000 0.000
Summary:
Please note that all contributions to Wiki may be edited, altered, or removed by other contributors. If you do not want your writing to be edited mercilessly, then do not submit it here.
You are also promising us that you wrote this yourself, or copied it from a public domain or similar free resource (see
Wiki:Copyrights
for details).
Do not submit copyrighted work without permission!
Cancel
Editing help
(opens in new window)
Navigation menu
Personal tools
Not logged in
Talk
Contributions
Log in
Namespaces
Page
Discussion
English
Views
Read
Edit
View history
More
Search
Navigation
Main page
Recent changes
Random page
Help about MediaWiki
Tools
What links here
Related changes
Special pages
Page information