From chemistry-request- at -ccl.net Tue May 17 12:54:55 2005 Received: from mail.cimav.edu.mx (yakko.cimav.ecustomer.mx [148.223.46.2] (may be forged)) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j4HGsqgU029060 for ; Tue, 17 May 2005 12:54:52 -0400 Received: from mail.cimav.edu.mx (localhost [127.0.0.1]) by localhost (Postfix) with SMTP id EE5BD35426; Tue, 17 May 2005 08:50:39 -0600 (MDT) Received: from chiquita (byron.cimav.edu.mx [148.223.46.1]) by mail.cimav.edu.mx (Postfix) with ESMTP id D36CB35412; Tue, 17 May 2005 08:50:39 -0600 (MDT) From: "Dr. Daniel Glossman-Mitnik" To: "'Heidi Rohwer'" , Subject: RE: DFT functionals with varying amounts of HF exchange Date: Tue, 17 May 2005 08:50:35 -0600 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook, Build 10.0.2627 X-MIMEOLE: Produced By Microsoft MimeOLE V6.00.2900.2180 In-Reply-To: <4289B3D0.6070308)at(aci.uni-heidelberg.de> Importance: Normal Disposition-Notification-To: "Dr. Daniel Glossman-Mitnik" X-Spam-Status: No, score=0.1 required=5.0 tests=FORGED_RCVD_HELO autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id j4HGstgU029071 Dear Heidi: You need to leave a space between # and the B of B3LYP in your route section. Hopes this helps. Best regards, Daniel ********************************************************************* Dr. Daniel Glossman-Mitnik Grupo QCOSMO - CIMAV Qummica Computacional, Simulacisn y Modelado Molecular Miguel de Cervantes 120 - Comp. Ind. Chihuahua Chihuahua, Chih. 31109 - MEXICO Tel.: (52) 614 4391151 FAX: (52) 614 4391130 Part.: (52) 614 4987113 Cel.: (52) 614 1635322 E-mail: daniel.glossman)at(cimav.edu.mx dglossman)at(prodigy.net.mx ********************************************************************* -----Mensaje original----- De: Computational Chemistry List [mailto:chemistry-request)at(ccl.net] En nombre de Heidi Rohwer Enviado el: Martes, 17 de Mayo de 2005 03:05 a.m. Para: CHEMISTRY)at(ccl.net Asunto: CCL:DFT functionals with varying amounts of HF exchange Hello All I am trying to do some DFT calculations with the BLYP functional, varying the amount of HF exchange using the Gaussian IOps. According to the Gaussian 03 Users Reference, the the IOps 3/76, 3/77 and 3/78 are used for this. To quote the relevant section fron the Users References: > *User-Defined Models.* /Gaussian 03 /can use any model of the general > form: > > P_2 E_X ^HF + P_1 (P_4 E_X ^Slater + P_3 N E_x ^non-local ) + P_6 E_C > ^local + P_5 N E_C ^non-local > > The only available local exchange method is Slater (*S*), which should > be used when only local exchange is desired. Any combinable non-local > exchange functional and combinable correlation functional may be used > (as listed previously). > > You specify the values of the six parameters with various non-standard > options to the program: > > * > > *IOp(3/76*=/mmmm//m//nnnn//n/) sets P_1 to/ mmmmm//10000 and P_2 > to /nnnnn//10000. P_1 is usually set to either 0.0 or 1.0, > depending on whether an exchange functional is desired or not, > and any scaling is accomplished using P_3 and P_4 . > > * > > *IOp(3/77*=/mmmm//m//nnnn//n/) sets P_3 to /mmmmm//10000 and P_4 > to /nnnnn//10000. > > * *IOp(3/78*=/mmmm//m//nnnnn/) sets P_5 to /mmmmm//10000 and P_6 > to /nnnnn//10000. > > For example,* IOp(3/76=1000005000*) sets P_1 to 1.0 and P_2 to 0.5. > Note that all values must be expressed using five digits, adding any > necessary leading zeros. > > Here is a route section specifying the functional corresponding to the > *B3LYP* keyword: > ># BLYP IOp(3/76=1000002000) IOp(3/77=0720008000) IOp(3/78=0810010000 > However, the Users Reference does not say where the basis set or the rest of the keywords are specified, or whether the order and spcing are important (as they often are in Gaussian). I tried to vary the amount of HF exchange, but my calculations kept crashing, so I tried the example given in the Users Manual for the B3LYP functional, using the following input: > #BLYP/6-31G(d) IOp(3/76=1000002000) IOp=(3/77=0720008000) > IOp=(3/78=0810010000) Opt But the calculation crashes with the error message: > Will use up to 2 processors via shared memory. > Default route: MaxDisk=230000000 SCF=Tight MP2=FullDirect > ---------------------------------------------------------------------- > #BLYP/6-31G(d) IOp(3/76=1000002000) IOp=(3/77=0720008000) IOp=(3/78=08 > 10010000) Opt > ---------------------------------------------------------------------- > QPERR --- AN AMBIGUOUS KEYWORD WAS DETECTED. > OP(3/76=1000002000) IOP=(3/77=0720008000 > ' > Last state="GCL" > TCursr= 88 LCursr= 36 > Error termination via Lnk1e in /work/soft/g03/p6/g03/l1.exe at Tue May > 17 10:46:43 2005. > Job cpu time: 0 days 0 hours 0 minutes 0.2 seconds. > File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 I tried an alternative input, specifying the basis set after the IOps: > #BLYP IOp(3/76=1000002000) IOp=(3/77=0720008000) > IOp=(3/78=0810010000)/6-31G(d) Opt But I get the same error message as before. Any help solving this problem would be much appreciated! Regards Heidi Rohwer -= This is automatically added to each message by the mailing script =- To send e-mail to subscribers of CCL put the string CCL: on your Subject: line and send your message to: CHEMISTRY)at(ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST)at(ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your is mail bouncing from ccl.net domain due to spam filters, please use the Web based form from CCL Home Page -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+