CCL: CASSCF Problem
- From: Shirin Seifert <shirin.seifert^^^gmail.com>
- Subject: CCL: CASSCF Problem
- Date: Mon, 6 Dec 2010 11:50:11 +0330
Dear CCLs,
I am doing a casscf calculation at 6-31g(d) level. as
following:
%nprocshared=4
Will use up to 4
processors via shared
memory.
%chk=E:\Project\casscf1.chk
----------------------------------------------------------------
#p casscf(3,4,uno)/6-31g(d) nosymm guess=read
geom=connectivity
----------------------------------------------------------------
1
2
molecule specification
I get the following error
initial
guess read from the checkpoint file: E:\Project\casscf1.chk
B after Tr= 0.000000
0.000000
0.000000
Rot= 1.000000 0.000000
0.000000 0.000000 Ang= 0.00 deg.
Initial
guess natural orbitals from previous density.
Initial guess <Sx>=
0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
Leave Link 401 at Sat May 08 21:19:52 2010, MaxMem=
33554432 cpu: 2.0
(Enter
C:\G09W\l405.exe)
Out-of-memory error in routine OMatEl
(IEnd= 33553462
MxCore= 33553432)
Use %mem=33MW to
provide the minimum amount of memory required to complete this step.
Error termination via Lnk1e in C:\G09W\l405.exe at Sat May 08 21:19:52
2010.
Job cpu time: 0 days 0 hours 0 minutes
3.0 seconds.
File lengths (MBytes): RWF=
10 Int= 0 D2E= 0
Chk= 3 Scr= 1
I changed the %mem=33MW several times trying %mem=100MW to
%mem=150MW
but I got a similar error. The primary SP job at uhf/6-31g(d)
to check orbitals was successful.
Please note that with 3-21g(d) basis I
do not get this error; however; the results are not very accurate.
Thanks beforehand for your suggestions.
Regards,
SS