How can I access Gaussian utilities on the NCSA HPC systems?
To avail Gaussian utilities on NCSA systems, please add +gaussian to the top of your $HOME/.soft file, and run the resoft command or log off and log back on. This will permanently add the Gaussian utilities to your environment. Alternatively, to access it in your current session only, issue the command soft add +gaussian on the command line. • I am running an MP2 frequency calculation using Gaussian. I requested 8 processors but the job is running with 2 or 3 processors. Why is my job running with a smaller number of processors than I requested? If you see messages like number of processors reduced in the output, more than likely the reason is insufficient memory. You need to estimate memory better. The memory for multiprocessor (n) job is n/2+1 times memory for single processor which can be estimated using the formula in the manual (see Estimating Calculation Memory Requirements in the Gaussian manual) • How can I get access to CHARMM and VASP? Support for CHARMM (Prof. Martin Karplus
