Subject: Re: CCL:scaling factor for B3LYP/6-311++G**

From: "Jens Spanget-Larsen" <spanget<<at>>virgil.ruc.dk>
Date: Tue, 18 Nov 2003 11:46:29 +0100

John Lee <g03<<at>>joyie.com>:

>     Does anybody knows the scaling factor for B3LYP/6-311++G**,
> especially when calculating water cluster using G03? Thanks.

Do you mean the scaling factor that converts computed harmonic 
wavenumbers into 'experimental scale'? - The factor alpha = 
0.98 was found for B3LYP/6-311++G** in calculations on 
malonaldehyde enol:

J. Spanget-Larsen, Chem. Phys. 240, 51-61 (1999)

Yours, Jens >--<

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From: "Liuming Yan" <yanli:at:engr.sc.edu>
Date: Tue, 18 Nov 2003 13:12:54 -0500

Dear all,

    I want to find a textbook for Fortran 95 (if there is PPT edition, it is
much better).  This course is for the science and engineering students with
a goal of numerical calculation.

Thanks

*********************************************
Dr. Liuming Yan
Electrical Engineering Department
University of South Carolina
Columbia, SC29208
Phone: 803-777-0392
e-mail: yanli:at:engr.sc.edu