Is it possible on Gaussian09 to do a pre-optimization with a small basis set and then another using the resulting geometry but with a larger basis set at once? submitted by /u/jesseyjamesy_ [link] [comments]

Hi people, I've been doing an ongoing project where I do my own custom NEB wrapper for gaussian. For each image I have all the force vectors, energies, etc. I also produce a .xyz file for each. I've got to produce some slides for my sponsor for some of the management team and from past experience they love things like pretty images and gifs over hard data. I'm just wondering if a…

Apologies if this is a very basic question, but I am very new to molecular dynamics simulations and I struggle to find resources on this. I am trying to understand how 2-dimensional Free Energy Surfaces function of two collective variables (cv) can be computed (something analog to this https://www.google.com/search?q=free+energy+surface&sxsrf=ALiCzsbuhpqWpchGEsuXdc-mHRaVTbqWnw:1669417896656…