CCL:G: How to use PW91 and LYP in G03
- From: Delwar Hossain <hossaind2004(0)yahoo.com>
- Subject: CCL:G: How to use PW91 and LYP in G03
- Date: Sat, 17 Dec 2005 13:07:38 -0800 (PST)
Dear sir,
I am trying to use LYP and PW91 in G03.
But I got an error message when I submit the job.
I therefore
request you to guide me how to use the LYP and Pw91 in G03 program.
input file:
%chk=/work5/r0822/POSST12D6h/pt10D5h.chk
%mem=200MB
%nprocl=1
#T
PW91/6-311G OPT
PT10D5h-311G**
0 1
Si -0.0000003145
-2.7209281997 1.5981088866
Si
-2.5873881549 -0.8401230504 1.5987192355
output:
******************************************
Gaussian
03: IA32L-G03RevC.02
12-Jun-2004
17-Dec-2005
******************************************
%chk=/work5/r0822/POSST12D6h/pt10D5h.chk
%mem=200MB
%nprocl=1
Will
use up to 1 processors via
Linda.
------------------
#T PW91/6-311G
OPT
------------------
QPERR --- A SYNTAX ERROR WAS DETECTED
IN THE INPUT LINE.
#T PW91/6-311G OPT
'
Last state="GCL"
TCursr= 1020 LCursr=
3
Error termination via Lnk1e in /usr/local/apps/g03/l1.exe at Sat Dec
17 14:51:07 2005.
Job cpu time: 0 days 0 hours 0
minutes 0.1 seconds.
File lengths (MBytes):
RWF= 7 Int= 0
D2E= 0 Chk= 37
Scr=
1
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