CCL:G: Error in QCISD(T) Calculation
- From: <eurisco1^-^pochta.ru>
- Subject: CCL:G: Error in QCISD(T) Calculation
- Date: Sun, 19 Aug 2012 08:38:48 +0400
Sent to CCL by: [eurisco1,+,pochta.ru]
Dear Bhupesh Kumar Mishra,
The increase of iteration cycles will help you.
QCISD(T,MAXCYCLE=256)
Sincerely,
Ol Ga
-----Исходное
сообщение-----
From: Dr. Bhupesh Kumar Mishra bhupesh_chem++rediffmail.com
Sent: Saturday, August 18, 2012 8:19 PM
To: Ga, Ol
Subject: CCL:G: Error in QCISD(T) Calculation
Sent to CCL by: "Dr. Bhupesh Kumar Mishra"
[bhupesh_chem=rediffmail.com]
Dear All,
I am trying to calculate single point energy (SPE) calculations at
QCISD(T)/6-311G(d,p) method using Gaussian 09. But it failed showing
following eror:
Iteration Nr. 50
**********************
DD1Dir will call FoFMem 1 times, MxPair= 456
NAB= 156 NAA= 78 NBB= 66.
DE(Corr)= -0.66585332 E(CORR)= -629.08084110 Delta=-4.64D-08
NORM(A)= 0.11557813D+01
*************
*MAX. CYCLES*
*************
Dominant configurations:
***********************
Spin Case I J A B Value
AA 15 23 0.127269D+00
BB 16 24 -0.122052D+00
BB 18 21 0.158347D+00
BB 20 21 0.116913D+00
Largest amplitude= 1.58D-01
Error termination via Lnk1e in d:\l913.exe at Sat Aug 18 20:48:08 2012.
Job cpu time: 0 days 0 hours 16 minutes 56.0 seconds.
File lengths (MBytes): RWF= 378 Int= 0 D2E= 0 Chk=
1 Scr=
1
What does it means? I want to know that whether SPE calculation is
possible
at QCSDT method or not? If yes, how it is possible? How to increase Max
Cycles?
Any help or suggestion is highly appreciated.
With best regards
Bhupesh Kumar Mishra(Ph.D.)
UGC's Dr. D S Kothari Post-doctoral Fellow
Theoretical and Computational Chemistry
Department of Chemical Sciences
Tezpur University, Tezpur
ASSAM-784 028
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