Hello to all,
How can I run Qchem on a molecule to find its position at the minimum energy level?
Thanks
Hello to all,
How can I run Qchem on a molecule to find its position at the minimum energy level?
Thanks
If you are looking for geometry optimization refer to Ch. 9 of the manual starting at 9.1.1 Overview⣠9.1 Equilibrium Geometries and Transition-State Structures ⣠Chapter 9 Exploring Potential Energy Surfaces: Searches for Critical Points and Molecular Dynamics ⣠Q-Chem 5.4 Userâs Manual
In short, JOBTYPE = OPT. However, it sounds like you should probably do the background reading that Peter suggests above.