Reviewing the features of Gaussian 16 is like reviewing the dictionary; it has everything.
# Gaussian 16 Environment Variables export g16root=/usr/local export GAUSS_SCRDIR=/scratch/gaussian # Source the default Gaussian initialization script if [ -f $g16root/g16/bsd/g16.profile ]; then source $g16root/g16/bsd/g16.profile fi Use code with caution. Apply the changes immediately by running: source ~/.bashrc Use code with caution. Understanding the Gaussian Input File Structure gaussian 16 linux
If you have abundant RAM, put GAUSS_SCRDIR in RAM: Reviewing the features of Gaussian 16 is like
However, running this behemoth on Linux—the primary OS for high-performance computing (HPC)—reveals a stark dichotomy: it offers world-class scientific capability wrapped in a user interface and workflow that can feel frustratingly archaic. Understanding the Gaussian Input File Structure If you
For heavy DFT calculations (e.g., B3LYP/def2-TZVPP on 100 atoms), tune the swappiness and I/O scheduler:
x86_64 (Intel or AMD) or ARM64 (dependent on your specific Gaussian license).
GNU Compiler Collection (GCC) or Intel ONEapi compilers if you are compiling from source code.