Before running a 100-atom transition state optimization, run a simple water molecule (H2O) geometry optimization to ensure the software is communicating correctly with your hardware.
Hartree-Fock, Density Functional Theory (DFT), and high-level post-Hartree-Fock methods (MP4, CCSD, etc.). Excited States: Modeling UV-Vis spectra via TD-DFT. gaussian 16w download
Gaussian 16W: A Comprehensive Guide to Features, Installation, and Getting Started Before running a 100-atom transition state optimization, run
Gaussian generates massive temporary files. Go to the "Files" menu in the Gaussian interface and set the Scratch Directory to a drive with plenty of free space. Density Functional Theory (DFT)
