Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
Geometry optimization using Cartesian coordinates
Patrick SK Pang
I am now doing geometry optimization of molecules under electric field, and the Firefly program allows me to use Cartesian coordinates only. I find that it is difficult to locate the optimized geometries because the RMS gradient always oscillates even I did the Hessian calculation first. Could anyone suggest methods to solve the problem?
Wed Dec 24 '14 5:05am
This message read 727 times