Subject: dft/user defined methods

From: Uli Salzner <[email-masked]>
Date: Thu, 30 Jan 1997 10:16:02 -0330 (NST)

Hi everybody,
thanks to Doug Fox, AEleen Frisch, Joe Durant, Mikhail Gloukhovtsev, and 
Marta Fores, who answered my questions about how to use user defined DFT 
methods in G94 and how to define a half/half functional. In short there 
is indeed a typo in the Reference Guide (the one with the red spiral). 
This is corrected at the Gaussian web site (address see below). I also 
learned how to set the parameters. The original answers are appended.

One question on the side. When I submit to the list, I simply put in the 
address of the ccl. My mail arrives but the ccl address appears where my 
address should be in the mail header. Obviously I am doing something 
wrong here. Can somebody explain to me, how to submit to the ccl properly?

Thanks again,

Ulrike Salzner
Department of Chemistry
Memorial University of Newfoundland
St. Johns, NF A1B 2N5
Canada

Tel.: (709) 737-2151
Email:[email-masked]

_____________________________________________________________________________
From: Doug Fox

   Dr. Salzner,

    The BHandH/BHandHLYP functionals as implemented in G92/DFT have been
restored due to popular demand starting with G94 Rev. C.3 so you may be 
able to simply use the keywords.  If you have an earlier version the
input to duplicate the G92/DFT functionals would be,

  BHandH:

  # SLYP IOP(5/45=10000500, 5/46=00000500, 5/47=10001000)

  BHandHLYP:

  # BLYP IOP(5/45=10000500, 5/46=05000500, 5/47=10001000)

> 
> To whom it may concern:
> 
> using the DFT user defined methods in G94, user's reference p.61-62, 
> I am trying to construct something like a half/half functional but I 
> have problems to get the order of the coefficinets right. 
> >From the B3LYP description (p.61) I gather the coefficients for B3LYP 
> to be:
> 
> 0.8 for Slater, 0.2 for HF, 0.72 for Becke, 0.19 for VWN, and 0.81 
> for LYP.
> 
> If I transfer this to the formula below I get:
> P1=1.0, P2=0.2, P3=0.72, P4=0.8, P5=0.81, and P6=0.19
> 
> According to the B3LYP example on p. 62 the coefficients should be:
> P1=1.0, P2=0.8, P3=0.2, P4=0.72, P5=0.19, and P6=0.81
> 
> My question is, have I mixed up something or is there a problem with 
> this example? Since it would lead to fatal errors, if I got these 
> coefficients mixed up, I would be very grateful for commends.
> 
____________________________________________________________________________

Received: by m10.lorentzian.com; Mon, 27 Jan 1997 10:03:13 -0500
From: [email-masked] (AEleen Frisch)
X-Status: 

There was a typo in the first printing of the manual on these pages (with
the red spiral binding). Check our web page (www.gaussian.com/00000432.htm
is the exact document you want)) or the release notes that came with the program
for updates.

Your values for P1 through P5 appear to be correct from my brief glance. However,
be aware that in order to get the local part of LYP, you want P6 to be 1.0 (P5
is just the gradient correction part).

Finally, the BHandH keyword may also provide what you want. Again, see the release
notes or the web site.

---------------------------------------------------------------------------------

Message-Id: <[email-masked]>
To: uli (Uli Salzner)
Date: Mon, 27 Jan 1997 08:01:22 -0800 (PST)
X-Mailer: ELM [version 2.4 PL23]

Hi Uli!

It's been awhile since I dug into the Gaussian manual, so I won't try
that.  However, appended is my explicit route statement for running
Gaussian's implementation of BHandHLYP (which is not Becke's!).

I remember finding multiple errors in the comment cards describing the
route options; wouldn't surprise me that they found their way into the
manual.  My advice is run B3LYP, and then your explicit B3LYP; if you
got it right, then they should be identical.  I read alot of the
source code to figure out what they were actually doing; that is
another option.

Hope this helps.

Joe
-- 

####################################################################
#  Joe Durant                      voice:  (510) 294-3343          #
#  Mail Stop 9057                  FAX:    (510) 294-2276          #
#  Sandia National Laboratories    [email-masked]           #
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####################################################################

# BLYP 6-31G* scf=direct 
iop(5/45=10000500, 5/46=05000500, 5/47=10001000)

BHANDHLYP

0,1
H
H,1,HH
     Variables:

________________________________________________________________________________

Subject: BH&HLYP
Status: RO
Hi, Ulrike:

You can find some info at the Gaussian Web site (www.gaussian.com; FAQ secti=
on).
Please note that the implementation of the BH&HLYP functional in
Gaussian-94 (Rev. D and higher) is as follows: ExcBH&HLYP =3D 0.5 ExLSDA +
0.5 ExHF + 0.5=90EB88 + EcLYP + EcVWN.  Note that this formulation slightly
differs from that proposed by Becke. Furthermore, the answer on BH&HLYP
given in the FAQ also differs
from the implementation in G-94.

With best wishes,

--------------------------------------------------------
Mikhail Gloukhovtsev
Room 275, Brown Laboratory
Department of Chemistry and Biochemistry
University of Delaware
19716   DE
Phone # 302 831-0887
E-mail [email-masked]
WWW http://udel.edu/~mng/
--------------------------------------------------------

---------------------------------------------------------------------------------
Status: RO
	showed that in the B3LYP example on p. 62 there
	was a mistake. So, in order to get some energy as
	the one provided by the B3LYP default keyword we
	had to use the following parameters:
	P1=1 P2=0.2 P3=0.72 P4=0.8 P5=0.81 P6=1 and not
	P1=1 P2=0.8 P3=0.2 P4=0.72 P5=0.19 P6=0.81 as
	pointed by the set G94 Users reference Manual.

	Hope this helps,

					Marta

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