Please note: The FAQ pages at the HPCVL website are continuously being revised. Some pages might pertain to an older configuration of the system. Please let us know if you encounter problems or inaccuracies, and we will correct the entries.
NWChem is a very complex software package, and requires practice to be used efficiently. In this FAQ we can not explain it use in any detail. Complete documentation for the program is available in the form of the User's Manual , which is an absolute must-have if you want to use this program. It is available at the official NWChem website . This website is also your number-one address if you have questions about the program or encounter problems. They feature a very useful FAQ and even a tutorial.
There is also an email list server for NWChem users, that serves as a user support forum. To subscribe to the user's list, send an email message with the line
subscribe firstname.lastname@example.org email@example.com
If you are experiencing trouble running a batch command script or with the GridEngine, read our FAQ on that subject, and maybe consult the manual for that software which is accessible as a PDF file. HPCVL also provide user support in the case of technical problems. Contact us, we might be able to help, or pass you on to someone who can.