From owner-chemistry@ccl.net Wed Dec  1 12:25:01 2010
From: "Benny E Arney chm_bea*|*shsu.edu" <owner-chemistry=server.ccl.net>
To: CCL
Subject: CCL:G: problem about casscf calculation
Message-Id: <-43250-101201083055-27746-hzIxGyDCgf9yOJov+7Aikw=server.ccl.net>
X-Original-From: "Benny E Arney" <chm_bea]^[shsu.edu>
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
> 
>