From owner-nwchem-users@emsl.pnl.gov Tue Jan 18 14:23:59 2005 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.12.10/8.12.10) with ESMTP id j0IMNxmg026484 for ; Tue, 18 Jan 2005 14:23:59 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id j0IMNxWX026483 for nwchem-users-outgoing; Tue, 18 Jan 2005 14:23:59 -0800 (PST) Date: Tue, 18 Jan 2005 17:09:33 -0500 From: =?ISO-8859-1?Q?Ren=E9_Kanters?= Subject: Re: B3PW91 In-reply-to: <41ED5538.5000908@pnl.gov> To: nwchem-users@emsl.pnl.gov Cc: =?UTF-8?B?7KCV7J6s7ZuI?= Message-id: MIME-version: 1.0 (Apple Message framework v619) X-Mailer: Apple Mail (2.619) Content-type: multipart/alternative; boundary=Apple-Mail-7--1070045072 X-Spam-Detail: 0 X-Scanned-By: MIMEDefang 2.48 on 141.166.188.14 References: <41ED5538.5000908@pnl.gov> Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk --Apple-Mail-7--1070045072 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=UTF-8; format=flowed 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 > > > > --Apple-Mail-7--1070045072 Content-Transfer-Encoding: quoted-printable Content-Type: text/enriched; charset=UTF-8 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. 0000,0000,DDDA 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 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 LastResort=EC=A0=95=EC=9E=AC=ED=9B=88 wrote: 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. --=20 Edoardo Apra` - PNNL - P.O. Box 999, MS K8-91 - Richland, WA 99352 Tel +1-509-376-1280 Fax +1-509-376-0420 = --Apple-Mail-7--1070045072--