From owner-chemistry@ccl.net Tue Dec 23 06:33:00 2008 From: "Radoslaw Kaminski rkaminski.rk**gmail.com" To: CCL Subject: CCL: ADF package and B3LYP functional Message-Id: <-38357-081223063151-7802-mJcdC3KSw49tShCEVrQHNQ]![server.ccl.net> X-Original-From: "Radoslaw Kaminski" Date: Tue, 23 Dec 2008 06:31:47 -0500 Sent to CCL by: "Radoslaw Kaminski" [rkaminski.rk^gmail.com] Hi, I would like to know how to use the B3LYP functional in the newest version of ADF (I have no experience with the package). 1) How to apply the B3LYP functional during single point calculation, geometry optimization and frequency calculation? 2) Does this functional work with frozen-core approximation? Note: When I was using the following commands: GGA B3LYP Hybrid B3LYP within the XC block I had some errors and I don't know how to fix them. Thanks for help Radek Kaminski From owner-chemistry@ccl.net Tue Dec 23 12:11:00 2008 From: "Marcel Swart marcel.swart],[icrea.es" To: CCL Subject: CCL: ADF package and B3LYP functional Message-Id: <-38358-081223101812-26458-1OJ8AHXBIOjY3PD3wpkX6Q_-_server.ccl.net> X-Original-From: Marcel Swart Content-Type: multipart/alternative; boundary=Apple-Mail-5-479564320 Date: Tue, 23 Dec 2008 15:25:51 +0100 Mime-Version: 1.0 (Apple Message framework v753.1) Sent to CCL by: Marcel Swart [marcel.swart!A!icrea.es] --Apple-Mail-5-479564320 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1; delsp=yes; format=flowed 1) The B3LYP can be used with ADF for single-point energy calculations =20 with: XC hybrid B3LYP END See the corresponding online manual: http://www.scm.com/Doc/Doc2008.01/ADF/ADFUsersGuide/page82.html Geometry optimizations are not possible with B3LYP within ADF; however, through numerical gradients within QUILD they are possible, although at great computational expense. 2) Frozen-core should not be used with hybrid functionals within ADF. (see the abovementioned online manual) Therefore: BASIS type TZP core NONE END On Dec 23, 2008, at 12:31 PM, Radoslaw Kaminski =20 rkaminski.rk**gmail.com wrote: > > Sent to CCL by: "Radoslaw Kaminski" [rkaminski.rk^gmail.com] > Hi, > > I would like to know how to use the B3LYP functional in the newest =20 > version of ADF (I have no experience with the package). > > 1) How to apply the B3LYP functional during single point =20 > calculation, geometry optimization and frequency calculation? > > 2) Does this functional work with frozen-core approximation? > > Note: When I was using the following commands: > > GGA B3LYP > > Hybrid B3LYP > > within the XC block I had some errors and I don't know how to fix =20 > them. > > Thanks for help > > Radek Kaminski > > > > -=3D This is automatically added to each message by the mailing =20 > script =3D- > To recover the email address of the author of the message, please =20 > change> Conferences: http://server.ccl.net/chemistry/announcements/=20 > conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: =20 > search)> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D dr. Marcel Swart ICREA researcher at Institut de Qu=EDmica Computacional Universitat de Girona Parc Cient=EDfic i Tecnol=F2gic Edifici Jaume Casademont (despatx A-27) Pic de Peguera 15 17003 Girona Catalunya (Spain) tel +34-972-183240 fax +34-972-183241 e-mail marcel.swart---icrea.es marcel.swart---udg.edu web http://www.icrea.cat/Web/ScientificForm.aspx?key=3D372 http://iqc.udg.edu/~marcel =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D --Apple-Mail-5-479564320 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=ISO-8859-1 1)

The B3LYP can be used with ADF for single-point = energy calculations with:

XC
=A0hybrid = B3LYP
END

See the corresponding = online manual:

Geometry optimizations are not possible with B3LYP = within ADF;
however, through numerical gradients within QUILD = they are possible,
although at great computational = expense.

2)

Frozen-core = should not be used with hybrid functionals within ADF.
(see = the abovementioned online = manual)
Therefore:

BASIS
=A0=A0= type TZP
=A0=A0core = NONE
END

On Dec 23, 2008, = at 12:31 PM, Radoslaw Kaminski rkaminski.rk**gmail.com wrote:


Sent to = CCL by: "Radoslaw=A0 = Kaminski" [rkaminski.rk^gmail.com]

I would like to know how to use the B3LYP functional = in the newest version of ADF (I have no experience with the = package).

1) How to apply the B3LYP functional during single = point calculation, geometry optimization and frequency = calculation?

2) Does this functional work with frozen-core = approximation?

Note: When I was using the following = commands:

GGA B3LYP

Hybrid B3LYP

within = the XC block I had some errors and I don't know how to fix = them.

Thanks for help

Radek Kaminski



-=3D This is automatically added = to each message by the mailing script =3D-
To = recover the email address of the author of the message, please = change
the strange characters on the = top line to the --- sign. You can also
look up the = X-Original-From: line in the mail header.

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If your mail bounces from CCL with 5.7.1 error, = check:




dr. Marcel = Swart

ICREA = researcher=A0at
Institut de Qu=EDmica = Computacional
Universitat de = Girona

Parc Cient=EDfic i = Tecnol=F2gic
Edifici Jaume Casademont (despatx = A-27)
17003 Girona
Catalunya = (Spain)

tel
marcel.swart---udg.edu



=

= --Apple-Mail-5-479564320-- From owner-chemistry@ccl.net Tue Dec 23 12:46:01 2008 From: "Nuno A. G. Bandeira nuno.bandeira^^ist.utl.pt" To: CCL Subject: CCL: ADF package and B3LYP functional Message-Id: <-38359-081223112221-756-hh3gn/LHy+CWPgOMlQZSHw|*|server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Type: multipart/mixed; boundary="=======AVGMAIL-495105CC0000=======" Date: Tue, 23 Dec 2008 15:37:46 +0000 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira:-:ist.utl.pt] --=======AVGMAIL-495105CC0000======= Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Radoslaw Kaminski rkaminski.rk**gmail.com wrote: > Sent to CCL by: "Radoslaw Kaminski" [rkaminski.rk^gmail.com] > Hi, > > I would like to know how to use the B3LYP functional in the newest version of ADF (I have no experience with the package). > > 1) How to apply the B3LYP functional during single point calculation, geometry optimization and frequency calculation? You can only use it for single points. I think you can only do numerical optimizations via QUILD but I wouldn't use it. > 2) Does this functional work with frozen-core approximation? No. Cheers, Nuno -- Nuno A. G. Bandeira, AMRSC Graduate researcher and molecular sculptor Inorganic and Theoretical Chemistry Group, Faculty of Science University of Lisbon - C8 building, Campo Grande, 1749-016 Lisbon,Portugal http://cqb.fc.ul.pt/intheochem/nuno.html Doctoral student ,, IST,Lisbon -- --=======AVGMAIL-495105CC0000======= Content-Type: multipart/alternative; boundary="=======AVGMAIL-495105CC0000=======" --=======AVGMAIL-495105CC0000======= Content-Type: text/plain; x-avg=cert; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Content-Description: "AVG certification" No virus found in this outgoing message. Checked by AVG - http://www.avg.com Version: 8.0.176 / Virus Database: 270.10.0/1861 - Release Date: 22-12-2008 = 11:23 --=======AVGMAIL-495105CC0000=======-- --=======AVGMAIL-495105CC0000=======--