How to view the optimized geometry from Nwchem geometry optimization?


Just Got Here
Hi,
 I am a newer in usage of Nwchem 6.5. When geometry optimization was performed, which software could be used to directly read outcome file (*.out) and show the optimized geometry? It will be greatly appreciated if the way could be told step by step. Thanks again for your help.

Regards

Dr. Li

Gets Around
HI,

Just read the manual
http://nwchemgit.github.io/index.php/Release65:Geometry_Optimization#Optimization_history_as...

Also, you can read about XYZ-format in https://en.wikipedia.org/wiki/XYZ_file_format

Regards, Vladimir.

Just Got Here
Hi Vladimir,
 Thank you for your reply and help. I will try the way provided. Thanks again.

Regards

Dr. Li


Forum >> NWChem's corner >> General Topics