Gaussian 16 Linux ^hot^ Info

Add the following to your .bashrc or system-wide /etc/profile :

Even seasoned users encounter errors unique to the ecosystem.

| Problem | Solution | |---------|----------| | g16: command not found | Check PATH and g16root | | Cannot open license file | Verify .secret file in bsd/ | | Out of memory | Reduce %mem , increase system swap | | Disk full in scratch | Clean /scratch ; use larger partition | | linda error: cannot connect | Set GAUSS_LFLAGS='-vv -n2' for MPI | gaussian 16 linux

Gaussian 16 on Linux: Empowering Computational Chemistry and Molecular Modeling

Minimum 2 GB per core. For large Density Functional Theory (DFT) or post-Hartree-Fock (MP4, CCSD) calculations, 4 GB to 8 GB per core is highly recommended. Add the following to your

Requires manual environment configuration (not a simple "click-to-install").

Gaussian 16 should be owned by a specific UNIX group, and users who will run the software must be members of that group. Set the group ownership recursively: $g16root/g16/bsd/g16

/bin/csh setenv mntpnt "/mnt/dvd" # adjust to your mount point setenv g16root "/usr/local" # installation destination cd $g16root tar xvfJ $mntpnt/tar/*.tbJ # for .tbJ archives

export g16root="/usr/local" # the parent directory of g16 export GAUSS_SCRDIR="/path/to/scratch" # large, fast disk for temporary files . $g16root/g16/bsd/g16.profile

cp /path/to/my_license_file /opt/gaussian/g16/license.file