Subject: Problem: O3LYP keyword on Gaussian03 C01

From: Pham Cam Nam <Nam.PhamCam () chem.kuleuven.be>
Date: Tue, 31 May 2005 13:38:39 +0200 (CEST)

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---------------------------- Original Message ----------------------------
Subject: W:O3LYP keyword on Gaussian03 C01
From:    "NAM, CAM, PHAM" <nam.phamcam () chem.kuleuven.be>
Date:    Thu, May 26, 2005 5:44 am
To:      chemistry-request () ccl.net
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Dear all,

I have a problem on C01 version as following:
 - I ran optimization job using keyword IOP(3/74=-24) for O3LYP in B03
version: OK! - In the meanwhile, I run it with  keyword O3LYP as well as
IOP(3/74=-24), jobs are always terminated with Error termination via
lnkle:
    /usr/local/chem/g03C01/l9999.exe
Now, if I take the optimation geometry from output file of the job on
Gaussian03 version B03 from the keyword: IOP(3/74=-24) and run single
point calculation on Gaussian03 version C01 by using available keyword
O3LYP, the energies in both cases are quite different.

Here is an example: Molecule HCCH

1a. with IOP(3/74=-24)/6-311G(d,p)  opt  (Gaussian03 B03)
 result:
SCF Done:  E(ROPTX+HF-V5+LYP) =  -77.1651016059     A.U. after    6 cycles
             Convg  =    0.2402D-08             -V/T =  2.0034
             S**2   =   0.0000
Version=x86-Linux-G03RevB.03\State=1-SGG\HF=-77.1651016

1b. With O3LYP/6-311G(d,p) Test (gaussian03 C01)
result:
 E(RO+HF-V5+LYP) =  -77.3227635563     A.U.

"Version=IA32L-G03RevC.01\State=1-SGG\HF=-77.3227636"

My questions are:
 - Could be IOP(3/74=-24) used to refer to 03LYP?
 - If the answer is Ok then why are two energies in version B03 and C01 
different? - How can I solve this problem?

I am looking forward to hear from you soon.

Yours regards
PHAM CAM NAM

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