CCL:G: problem about casscf calculation
- From: "Benny E Arney" <chm_bea]^[shsu.edu>
- Subject: CCL:G: problem about casscf calculation
- Date: Wed, 1 Dec 2010 08:30:51 -0500
Sent to CCL by: "Benny E Arney" [chm_bea|a|shsu.edu]
Dear Zijun,
The memory limit set in the link 0 section is too small. The %mem should be set
to at least 5000MW (or 40GB) to allocate sufficient memory to cover the
"Need" amount in your output.
Good Luck.
Benny
> "Zijun Yu zjyu.:.lamar.colostate.edu" wrote:
>
> Sent to CCL by: "Zijun Yu" [zjyu||lamar.colostate.edu]
> Hi All,
> I perform a CASSCF(14,11) calculation to serach the conical intersection.
> My input file is as below:
>
> %chk=NM.chk
> %mem=4000MB
.
> Core=46912516321296 Need=4476969654 GauSpace=46912516321296
MaxMem=524288000 Avail=524288000.
> Error termination via Lnk1e in
/usr/apps/chemistry/gaussian/g03/g03/l510.exe at Tue Nov 30 12:43:52 2010.
> Job cpu time: 0 days 0 hours 0 minutes 14.6 seconds.
> File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 10 Scr= 1
>
> Does it mean that the mem is not eough? Or how much mem I should allocate?
> Thanks a lot
> Zijun Yu
> Department of chemistry
> Colorado State university
> Fort Collins, CO
>
>