From chemistry-request@ccl.net Sat Apr 3 01:04:08 2004 Received: from mail.chem.tamu.edu (mail.chem.tamu.edu [165.91.176.8]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i33647js001399 for ; Sat, 3 Apr 2004 01:04:07 -0500 Received: from [165.91.7.185] (account yubofan.-at-.mail.chem.tamu.edu) by mail.chem.tamu.edu (CommuniGate Pro WebUser 4.1.8) with HTTP id 1252123 for chemistry.-at-.ccl.net; Sat, 03 Apr 2004 00:07:35 -0600 From: "Yubo Fan" Subject: unit for density in G03 To: chemistry.-at-.ccl.net X-Mailer: CommuniGate Pro WebUser Interface v.4.1.8 Date: Sat, 03 Apr 2004 00:07:35 -0600 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="ISO-8859-1"; format="flowed" Content-Transfer-Encoding: 8bit X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi, I'm going to calculate solvation energy in N,N-dimethylacetamide (DMA) solution. I've got the dieletric constant and the calculated solvent radius for DMA, but I'm not sure what is the unit I should use for the density of DMA in the Gaussian 03 input file. Is it g/ml? Thanks in advance. Yubo Fan From chemistry-request@ccl.net Sat Apr 3 13:23:19 2004 Received: from mail1.RZ.Uni-Augsburg.DE (mail1.RZ.Uni-Augsburg.DE [137.250.121.10]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i33INHjs003287 for ; Sat, 3 Apr 2004 13:23:18 -0500 Received: from leopold.physik.uni-augsburg.de ([137.250.80.4]) by mail1.RZ.Uni-Augsburg.DE with esmtp (Exim 4.30) id 1B9pqx-000GW8-54 for chemistry!at!ccl.net; Sat, 03 Apr 2004 20:26:47 +0200 Received: from proteus (pc16ep3.Physik.Uni-Augsburg.DE [137.250.83.142]) by leopold.Physik.Uni-Augsburg.DE (AIX4.3/8.9.3/8.9.1) with ESMTP id UAA56938 for ; Sat, 3 Apr 2004 20:26:42 +0200 Content-Type: text/plain; charset="iso-8859-15" From: Rudolf Herrmann To: CCL Subject: GIAO on radicals? Date: Sat, 3 Apr 2004 20:30:15 +0200 X-Mailer: KMail [version 1.4] MIME-Version: 1.0 Message-Id: <200404032030.15712.rudolf.herrmann!at!physik.uni-augsburg.de> X-Virus-Scanned: 4256a1ebf8297aa234deb22a7b5c54b3 X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i33INJjs003291 Hello, I'm using Gaussian03 for calculating NMR chemical shifts. This works fine for singlet states. Whenever I try to calculate a radical (dublet or triplet) the calculation crashes at the same point, independent of the basis set or method (HF or DFT). Is this a known problem? Or what could I do to get a result? I include an example of the final part of the output file. Thank you for your help. Yours, Rudolf. Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 52 NBE= 51 NFC= 0 NFV= 0 NROrb= 186 NOA= 52 NOB= 51 NVA= 134 NVB= 135 Differentiating once with respect to magnetic field using GIAOs. Differentiating once with respect to nuclear magnetic moment. Differentiating once with respect to Fermi-contact and electric field gradient. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 15 degrees of freedom in the 1st order CPHF. 15 vectors were produced by pass 0. AX will form 15 AO Fock derivatives at one time. 15 vectors were produced by pass 1. 15 vectors were produced by pass 2. 15 vectors were produced by pass 3. 15 vectors were produced by pass 4. 14 vectors were produced by pass 5. 11 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.00D-15 Conv= 1.00D-12. Inverted reduced A of dimension 101 with in-core refinement. Calculating GIAO nuclear magnetic shielding tensors. Operation on file out of range. FileIO: IOper= 2 IFilNo(1)= -592 Len= 52173 IPos= 782595 Q= 1143608712 dumping /fiocom/, unit = 1 NFiles = 87 SizExt = 32768 WInBlk = 512 defal = F LstWrd = 9358848 FType=2 FMxFil=10000 Number 0 0 0 501 502 503 507 508 Base 4420100 1546752 5306880 303104 310784 385536 386560 882688 End 5237248 1720832 9358848 304104 332834 385607 556562 882703 End1 5237248 1720832 9358848 304128 333312 386048 557056 883200 Wr Pntr 4420100 1546752 5306880 303104 310784 385536 386560 882688 Rd Pntr 4420100 1546752 5306880 303104 310784 385536 386560 882688 Length 817148 174080 4051968 1000 22050 71 170002 15 < lots of similar blocks deleted > dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 65536 FType=2 FMxFil=10000 Number 0 Base 20480 End 65536 End1 65536 Wr Pntr 20480 Rd Pntr 20480 Length 45056 Error termination in NtrErr: NtrErr Called from FileIO. -- Dr. Rudolf Herrmann Institute of Physics, University of Augsburg Universitdtsstr. 1 D-86135 Augsburg (Germany) e-mail: rudolf.herrmann!at!physik.uni-augsburg.de From chemistry-request@ccl.net Sat Apr 3 19:22:19 2004 Received: from ned.sims.nrc.ca (ned.SIMS.nrc.ca [132.246.109.100]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i340MIjs008636 for ; Sat, 3 Apr 2004 19:22:18 -0500 Received: from ned.sims.nrc.ca (localhost [127.0.0.1]) by ned.sims.nrc.ca (8.12.6/8.12.6/SuSE Linux 0.6) with ESMTP id i340Pmt1017765; Sat, 3 Apr 2004 19:25:48 -0500 Received: from localhost (ps@localhost) by ned.sims.nrc.ca (8.12.6/8.12.6/Submit) with ESMTP id i340PmWx017762; Sat, 3 Apr 2004 19:25:48 -0500 Date: Sat, 3 Apr 2004 19:25:48 -0500 (EST) From: Serguei Patchkovskii Reply-To: Serguei.Patchkovskii:at:nrc.ca To: Rudolf Herrmann cc: CCL Subject: Re: CCL:GIAO on radicals? In-Reply-To: <200404032030.15712.rudolf.herrmann:at:physik.uni-augsburg.de> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=X-UNKNOWN X-Virus-Scanned: by AMaViS - amavis-milter (http://www.amavis.org/) X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by server.ccl.net id i340MJjs008640 On Sat, 3 Apr 2004, Rudolf Herrmann wrote: > I'm using Gaussian03 for calculating NMR chemical shifts. This works fine > for singlet states. Whenever I try to calculate a radical (dublet or triplet) > the calculation crashes at the same point, independent of the basis set or > method (HF or DFT). Is this a known problem? Or what could I do to get a > result? Rudolf, Theory of the NMR chemical shifts is quite different for radicals, and for the closed-shell species. To the best of my knowledge (and, being barred by Gaussian Inc. from using their code, I wouldn't really know - or care), Gaussian03 only implements the latter. So, even if you will get a number from it, it will not mean very much. Some background reading: H. M. McConnell, D. B. Chesnut, J. Chem. Phys., 1958, 28, 107. H. M. McConnell, R. E. Robertson, J. Chem. Phys. 1958, 27, 1361-1365. Z. Rinkevicius, J. Vaara, L. Telyatnyk, O. Vahtras, J. Chem. Phys. 2003, 118, 2550. S. Moon and S. Patchkovskii, "First-principles calculations of paramagnetic NMR shifts", In: M. Kaupp, M. B|hl, V.G. Malkin (eds), "Calculation of NMR and EPR Parameters: Theory and Applications, Wiley-VCH, 2004. Have fun! Serguei From chemistry-request@ccl.net Sat Apr 3 18:37:08 2004 Received: from lgsx13.lg.ehu.es (lgsx13.lg.ehu.es [158.227.2.28]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i33Nb4js005960 for ; Sat, 3 Apr 2004 18:37:07 -0500 Received: from lgdx04.lg.ehu.es (localhost [127.0.0.1]) by lgsx13.lg.ehu.es (8.12.10/8.12.10) with ESMTP id i33NeMWQ016569; Sun, 4 Apr 2004 01:40:22 +0200 (CEST) Date: Sun, 4 Apr 2004 01:40:22 +0200 (MET DST) From: VITORIA GARCIA Pablo To: Rudolf Herrmann cc: CCL Subject: Re: CCL:GIAO on radicals? In-Reply-To: <200404032030.15712.rudolf.herrmann..at..physik.uni-augsburg.de> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi Rudolf, Could it be that you are running out of disk space? Pablo On Sat, 3 Apr 2004, Rudolf Herrmann wrote: > Hello, > I'm using Gaussian03 for calculating NMR chemical shifts. This works fine for > singlet states. Whenever I try to calculate a radical (dublet or triplet) the > calculation crashes at the same point, independent of the basis set or method > (HF or DFT). Is this a known problem? Or what could I do to get a result? > I include an example of the final part of the output file. > Thank you for your help. > Yours, > Rudolf. > > Range of M.O.s used for correlation: 1 186 > NBasis= 186 NAE= 52 NBE= 51 NFC= 0 NFV= 0 > NROrb= 186 NOA= 52 NOB= 51 NVA= 134 NVB= 135 > Differentiating once with respect to magnetic field using GIAOs. > Differentiating once with respect to nuclear magnetic moment. > Differentiating once with respect to Fermi-contact and electric > field gradient. > Electric field/nuclear overlap derivatives assumed to be zero. > Symmetry not used in FoFDir. > MinBra= 0 MaxBra= 2 Meth= 1. > IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. > There are 15 degrees of freedom in the 1st order CPHF. > 15 vectors were produced by pass 0. > AX will form 15 AO Fock derivatives at one time. > 15 vectors were produced by pass 1. > 15 vectors were produced by pass 2. > 15 vectors were produced by pass 3. > 15 vectors were produced by pass 4. > 14 vectors were produced by pass 5. > 11 vectors were produced by pass 6. > 1 vectors were produced by pass 7. > Inv2: IOpt= 1 Iter= 1 AM= 1.00D-15 Conv= 1.00D-12. > Inverted reduced A of dimension 101 with in-core refinement. > Calculating GIAO nuclear magnetic shielding tensors. > Operation on file out of range. > FileIO: IOper= 2 IFilNo(1)= -592 Len= 52173 IPos= 782595 Q= > 1143608712 > > > dumping /fiocom/, unit = 1 NFiles = 87 SizExt = 32768 WInBlk = > 512 > defal = F LstWrd = 9358848 FType=2 FMxFil=10000 > > Number 0 0 0 501 502 503 > 507 508 > Base 4420100 1546752 5306880 303104 310784 385536 > 386560 882688 > End 5237248 1720832 9358848 304104 332834 385607 > 556562 882703 > End1 5237248 1720832 9358848 304128 333312 386048 > 557056 883200 > Wr Pntr 4420100 1546752 5306880 303104 310784 385536 > 386560 882688 > Rd Pntr 4420100 1546752 5306880 303104 310784 385536 > 386560 882688 > Length 817148 174080 4051968 1000 22050 71 > 170002 15 > > < lots of similar blocks deleted > > > dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = > 512 > defal = T LstWrd = 65536 FType=2 FMxFil=10000 > > Number 0 > Base 20480 > End 65536 > End1 65536 > Wr Pntr 20480 > Rd Pntr 20480 > Length 45056 > Error termination in NtrErr: > NtrErr Called from FileIO. > > > -- > Dr. Rudolf Herrmann > Institute of Physics, University of Augsburg > Universitdtsstr. 1 > D-86135 Augsburg (Germany) > e-mail: rudolf.herrmann..at..physik.uni-augsburg.de > > > > -= 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 mail is bouncing from CCL.NET domain send it to the maintainer: > Jan Labanowski, jlabanow..at..nd.edu (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > > -------------------------------------------------------------------------------- Pablo Vitoria Garcia Address: Dpto. 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