STATUS OF RI-OPTIONS: RI IS NOT USED Memory for RI: 200 MB Filename for auxbasis: auxbasis ENTER RI-OPTION TO BE MODIFIED m: CHANGE MEMORY FOR RI f: CHANGE FILENAME jbas: ASSIGN AUXILIARY RI-J BASIS SETS on: TO SWITCH ON RI Use <ENTER>, q, end, or * to leave this menuActivate RI-J with
on, and choose with
mthe memory you can dedicate to store three-center integrals (Keyword: $ricore), default is 200MB. The more memory, the faster the calculation.
A rough guide: put $ricore to about 2/3 of the memory of the
computer. Use OS specific commands (
top on most UNIX systems),
during an ridft run to find the actual memory usage and then adjust
$ricore, the keyword in control specifying memory.
If the option jbas is selected, define enters a submenu which allows the assignment of auxiliary basis sets (for an explanation of the menu items see Section 4.2). Where available, the program will select by default the auxiliary basis sets optimized for the orbital basis used. Please note that treatment of systems with diffuse wavefunctions may also require an extension of the auxiliary basis. For this cases enlarge the sets of s- and p-functions with diffuse functions.
The RI-J option is only supported by programs ridft and rdgrad,
if you use jobex to optimize molecular geometry, put:
nohup jobex -ri ...