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Date: Tue, 18 Jan 2005 17:09:33 -0500
From: =?ISO-8859-1?Q?Ren=E9_Kanters?= <rkanters@richmond.edu>
Subject: Re: B3PW91
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Hi,

I have been using it for a little while now, and actually am wondering=20=

whether the NWChem developers would be willing to put it in as a=20
keyword?

I used
	xc slater 0.8 becke88 nonlocal 0.72 HFexch 0.2 perdew91 0.81
and got the same results with Gaussian's B3PW91.

I do get two messages, though:

after looking for the basis set libraries:
   perdew91 is a nonlocal functional; adding pw91lda local functional.

and in the DFT Module output itself.
               XC Information
               --------------
                      Hartree-Fock (Exact) Exchange  0.200
                         Slater Exchange Functional  0.800 local
                     Becke 1988 Exchange Functional  0.720 non-local
                 Perdew 1991 Correlation Functional  0.810 non-local
             Perdew 1991 LDA Correlation Functional  1.000 local
   WARNING: Sum of nonlocal correlation is   0.81
   Sum of components do not equal unity or 0.
   WARNING: Sum of nonlocal exchange is   0.92
   Sum of components do not equal unity or 0.

Ren=C3=A9

On Jan 18, 2005, at 1:28 PM, Edoardo Apra wrote:

> Dear Jaehoon Jung
> "acm" is fairly close to what other codes call b3pw91.
> Cheers, Edo
>
> =EC=A0=95=EC=9E=AC=ED=9B=88 wrote:
>
>> Dear,
>>
>>
>> I'd like to use B3PW91 functional at NWChem 4.6.
>>
>>
>> What is input form of B3PW91 functional ?
>>
>>
>> Regards,
>>
>>
>> Jaehoon Jung.
>>
>
> --=20
> Edoardo Apra` - PNNL - P.O. Box 999, MS K8-91 - Richland, WA 99352
> Tel +1-509-376-1280 Fax +1-509-376-0420
>
>
>
>

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Hi,


I have been using it for a little while now, and actually am wondering
whether the NWChem developers would be willing to put it in as a
keyword?


I used=20

	xc slater 0.8 becke88 nonlocal 0.72 HFexch 0.2 perdew91 0.81

and got the same results with Gaussian's B3PW91.


I do get two messages, though:


after looking for the basis set libraries:

  perdew91 is a nonlocal functional; adding pw91lda local functional.=20


and in the DFT Module output itself.

<fixed><color><param>0000,0000,DDDA</param>              XC Information

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

                     Hartree-Fock (Exact) Exchange  0.200         =20

                        Slater Exchange Functional  0.800 local   =20

                    Becke 1988 Exchange Functional  0.720 non-local

                Perdew 1991 Correlation Functional  0.810 non-local

            Perdew 1991 LDA Correlation Functional  1.000 local   =20

  WARNING: Sum of nonlocal correlation is   0.81

  Sum of components do not equal unity or 0.=20

  WARNING: Sum of nonlocal exchange is   0.92

  Sum of components do not equal unity or 0.=20

</color></fixed>

Ren=C3=A9


On Jan 18, 2005, at 1:28 PM, Edoardo Apra wrote:


<excerpt>Dear Jaehoon Jung

"acm" is fairly close to what other codes call b3pw91.

Cheers, Edo


<fontfamily><param>LastResort</param>=EC=A0=95=EC=9E=AC=ED=9B=88</fontfami=
ly> wrote:


<excerpt>Dear,


=20

I'd like to use B3PW91 functional at NWChem 4.6.


=20

What is input form of B3PW91 functional ?


=20

Regards,


=20

Jaehoon Jung.


</excerpt>

--=20

Edoardo Apra` - PNNL - P.O. Box 999, MS K8-91 - Richland, WA 99352

Tel +1-509-376-1280 Fax +1-509-376-0420





</excerpt>=

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