From owner-chemistry@ccl.net Tue Sep 29 06:25:01 2015 From: "Mohan maruthi sena maruthi.sena]~[gmail.com" To: CCL Subject: CCL:G: External basis set - error - BadBas Message-Id: <-51787-150929062415-19677-cvVUcXUZO/34WaMbA+9/TQ#server.ccl.net> X-Original-From: Mohan maruthi sena Content-Type: multipart/alternative; boundary=001a11399980e55da50520e036d5 Date: Tue, 29 Sep 2015 15:54:09 +0530 MIME-Version: 1.0 Sent to CCL by: Mohan maruthi sena [maruthi.sena{}gmail.com] --001a11399980e55da50520e036d5 Content-Type: text/plain; charset=UTF-8 Hi all, I am trying to use external basis set for Li atom as mentioned in the article, http://pubs.acs.org/doi/abs/10.1021/jp961417n. The input file is as follows: %nprocshared=12 %mem=20GB %chk=test.chk # opt b3pw91/gen geom=connectivity symm=follow optmization 0 1 F 0.00000000 1.72486459 -0.03772611 F 1.21837255 0.00000000 -1.25783532 F -1.21837255 0.00000000 -1.25783532 F 0.00000000 -1.72486459 -0.03772611 F -1.21900832 0.00000000 1.18238310 F 1.21900832 0.00000000 1.18238310 Si 0.00000000 0.00000000 -0.03772611 Li 0.00000000 0.00000000 -1.53771914 Li 0.00000000 0.00000000 2.39284425 1 7 1.0 2 7 1.0 3 7 1.0 4 7 1.0 5 7 1.0 6 7 1.0 7 8 9 Li 0 S 8 1.00 1360.306 0.000844 0.0 0.0 0.0 0.0 204.1193 0.006491 0.0 0.0 0.0 0.0 46.45243 0.032691 0.0 0.0 0.0 0.0 13.10943 0.119676 0.0 0.0 0.0 0.0 4.189925 0.0 1.0 0.0 0.0 0.0 1.434060 0.0 0.0 1.0 0.0 0.0 0.509171 0.0 0.0 0.0 1.0 0.0 0.203668 0.0 0.0 0.0 0.0 1.0 P 4 1.00 10.0 0.150873 0.0 0.0 4.0 0.372952 0.0 0.0 1.6 0.0 1.0 0.0 0.3079 0.0 0.0 1.0 D 3 1.00 8.53815 0.277606 0.0 3.41526 0.785589 0.0 0.6573 0.0 1.0 **** Si F 0 6-311++G(2df) **** When i run the job, I got the following error" "Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 454 primitive gaussians, 301 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 583.9077027939 Hartrees. IS= 64 IAt= 8 ISR= 1 T=0 IP= 5 IndIP= 121 IndIPD= 4 C= 0.000000D+00 0.000000D+00 NZ=F IS= 64 IAt= 8 ISR= 1 T=0 IP= 6 IndIP= 122 IndIPD= 5 C= 0.000000D+00 0.000000D+00 NZ=F IS= 64 IAt= 8 ISR= 1 T=0 IP= 7 IndIP= 123 IndIPD= 6 C= 0.000000D+00 0.000000D+00 NZ=F IS= 64 IAt= 8 ISR= 1 T=0 IP= 8 IndIP= 124 IndIPD= 7 C= 0.000000D+00 0.000000D+00 NZ=F IS= 65 IAt= 8 ISR= 2 T=1 IP= 3 IndIP= 127 IndIPD= 2 C= 0.000000D+00 0.000000D+00 NZ=F IS= 65 IAt= 8 ISR= 2 T=1 IP= 4 IndIP= 128 IndIPD= 3 C= 0.000000D+00 0.000000D+00 NZ=F IS= 66 IAt= 8 ISR= 3 T=2 IP= 3 IndIP= 131 IndIPD= 24 C= 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 NZ=F IS= 67 IAt= 9 ISR= 1 T=0 IP= 5 IndIP= 136 IndIPD= 4 C= 0.000000D+00 0.000000D+00 NZ=F IS= 67 IAt= 9 ISR= 1 T=0 IP= 6 IndIP= 137 IndIPD= 5 C= 0.000000D+00 0.000000D+00 NZ=F IS= 67 IAt= 9 ISR= 1 T=0 IP= 7 IndIP= 138 IndIPD= 6 C= 0.000000D+00 0.000000D+00 NZ=F IS= 67 IAt= 9 ISR= 1 T=0 IP= 8 IndIP= 139 IndIPD= 7 C= 0.000000D+00 0.000000D+00 NZ=F IS= 68 IAt= 9 ISR= 2 T=1 IP= 3 IndIP= 142 IndIPD= 2 C= 0.000000D+00 0.000000D+00 NZ=F IS= 68 IAt= 9 ISR= 2 T=1 IP= 4 IndIP= 143 IndIPD= 3 C= 0.000000D+00 0.000000D+00 NZ=F IS= 69 IAt= 9 ISR= 3 T=2 IP= 3 IndIP= 146 IndIPD= 27 C= 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 NZ=F Error in basis set or dimensioning detected by BadBas." Could some one help me to understand this error. Thanks for a reply in advance, Mohan --001a11399980e55da50520e036d5 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: base64 PGRpdiBkaXI9Imx0ciI+PGRpdj48ZGl2PjxkaXY+PGRpdj48ZGl2PjxkaXY+SGkgYWxsLCA8YnI+ PC9kaXY+wqDCoMKgwqDCoMKgwqDCoMKgwqDCoCBJIGFtIHRyeWluZyB0byB1c2XCoCBleHRlcm5h bCBiYXNpcyBzZXQgZm9yIExpIGF0b20gYXMgbWVudGlvbmVkIGluIHRoZSBhcnRpY2xlLCA8YSBo cmVmPSJodHRwOi8vcHVicy5hY3Mub3JnL2RvaS9hYnMvMTAuMTAyMS9qcDk2MTQxN24iIHRhcmdl dD0iX2JsYW5rIj5odHRwOi8vcHVicy5hY3Mub3JnL2RvaS9hYnMvMTAuMTAyMS9qcDk2MTQxN24u IDwvYT48YnI+PGJyPjwvZGl2PlRoZSBpbnB1dCBmaWxlIGlzIGFzIGZvbGxvd3M6PGJyPiVucHJv Y3NoYXJlZD0xMjxicj4lbWVtPTIwR0I8YnI+JWNoaz10ZXN0LmNoazxicj4jIG9wdCBiM3B3OTEv Z2VuwqAgZ2VvbT1jb25uZWN0aXZpdHkgc3ltbT1mb2xsb3c8YnI+PGJyPjwvZGl2PjxkaXY+b3B0 bWl6YXRpb248YnI+PC9kaXY+PGRpdj48YnI+MCAxPGJyPsKgRsKgwqDCoMKgwqDCoMKgwqDCoMKg wqDCoMKgwqDCoMKgwqAgMC4wMDAwMDAwMMKgwqDCoCAxLjcyNDg2NDU5wqDCoCAtMC4wMzc3MjYx MTxicj7CoEbCoMKgwqDCoMKgwqDCoMKgwqDCoMKgwqDCoMKgwqDCoMKgIDEuMjE4MzcyNTXCoMKg 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<-51788-150929005043-11316-zudBhsUCkaPjx56trKMNRg#%#server.ccl.net> X-Original-From: "Hassan Harb" Date: Tue, 29 Sep 2015 00:50:42 -0400 Sent to CCL by: "Hassan Harb" [hsn.harb/a\gmail.com] Hello all, I want to run calculations for geometry optimizations on certain lanthanide oxides, but I do not know what functions to use and how to impose relativistic calculations on the core electrons of the lanthanides. From owner-chemistry@ccl.net Tue Sep 29 08:22:01 2015 From: "Tennyson, Jonathan j.tennyson{=}ucl.ac.uk" To: CCL Subject: CCL:G: Ortho-/ Para- H2 conversion Message-Id: <-51789-150929075833-30552-CDrr+cI6SDPtCHYfQbUzqg[]server.ccl.net> X-Original-From: "Tennyson, Jonathan" Content-Language: en-GB Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="Windows-1252" Date: Tue, 29 Sep 2015 11:58:26 +0000 MIME-Version: 1.0 Sent to CCL by: "Tennyson, Jonathan" [j.tennyson],[ucl.ac.uk] Dear Mohan, I agree with what you say. The conversion from ortho to para (or back) can occur through weak nuclear spin–rotation interaction. These can be computed using quantum chemistry packages such as Dalton. We have done this for water [1] which, as far as nuclear spin statistics goes, is the same as H2. The process is very slow for water and will be much slower for H2. [1] A. Miani and J. Tennyson, Can ortho-para transitions for water be observed ? J. Chem. Phys., 120, 2732-2739 (2004) Best wishes, Jonathan ---------------------- Jonathan Tennyson, Department of Physics and Astronomy, University College London, London WC1E 6BT, UK email: j.tennyson{=}ucl.ac.uk phone: (+44) (0)20 7679 7809 (work) (+44) (0)20 8341 0923 (home) For the second edition of my book "Astronomical Spectroscopy" see here: http://www.worldscibooks.com/physics/7574.html ________________________________________ > From: owner-chemistry+j.tennyson==ucl.ac.uk{=}ccl.net on behalf of GPK Mohan krishnamohan.gp[]gmail.com Sent: 23 September 2015 17:26 To: Tennyson, Jonathan Subject: CCL:G: Ortho-/ Para- H2 conversion Sent to CCL by: "GPK Mohan" [krishnamohan.gp*o*gmail.com] Dear List, A syllabus from an institution contains an interesting question: Find out the transition state of ortho H-H - para H-H inter-conversion reaction and determine the activation energy using HF/STO-3G basis set. And it is supposed to do the above task with Gaussian program. I really wonder How Can we really solve the above problem (even if we try with higher quality basis set), with Gaussian/GAMESS? And before start to write to its author, I would like to discuss the relevance of the problem here: To the best of my knowledge nuclear-state does not play a major role in electronic structure calculation in Gaussian (may be exempted in nuclear shielding constant calculations etc.) I guess that there is NO transition state in the nuclear-spin involved reaction (unlike chemical reaction, where the TS on a PES is uniquely determined by the properties of its Hessian matrix). Interestingly, the Experimental Raman spectrum gives an indication of the ratio of the Ortho- / Para- H2 (Ref. 2). And I suppose that if we can simulate an ultra-fine Raman spectra with some high level ab initio methods one can deduce the ratio (rather than a TS!). For example at 0K only 100% para H2 will be presented in the sample (Ref. 1) and when T- >1000, a 1:3 ratio will be shown. Does anyone can give a hint on this part? May be I am TOTALLY incorrect on the above points, and if it is the case, please give me some direction/references to rectify the points... With thanks in advance, Mohan Ref: [1] Statistical Mechanics, By Norman Davidson, Chapter 9. [2] http://www.jascoinc.com/raman/determination-of-ortho-and-para- hydrogen-ratio-by- using-raman-spectroscopy-application-to-fuel-cell As a starter, when I tried 2 basic inputs in G03, the calculation was terminated with the following error < QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. ISO=1, SPIN=1/2>. Please see below. INPUTS: ------------------ ---------------------- --------------------- --------- -------http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Tue Sep 29 08:57:01 2015 From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor_-_fluor.quimica.uniovi.es" To: CCL Subject: CCL: Functions for lanthanides Message-Id: <-51790-150929084738-1705-jzH79cVQA0NPlqKILvnLjA**server.ccl.net> X-Original-From: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal Content-disposition: inline Content-transfer-encoding: 8BIT Content-type: text/plain; charset=iso-8859-1 Date: Tue, 29 Sep 2015 14:29:17 +0200 MIME-version: 1.0 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor:fluor.quimica.uniovi.es] On Tue, Sep 29, 2015 at 12:50:42AM -0400, Hassan Harb hsn.harb^-^gmail.com wrote: > > Sent to CCL by: "Hassan Harb" [hsn.harb/a\gmail.com] > Hello all, > > I want to run calculations for geometry optimizations on certain . lanthanide oxides, but I do not know what functions to use and how . to impose relativistic calculations on the core electrons of the . lanthanides. Hassan, You are missing most details of what would make possible to help you: What is the electronic code you are planning to use; which kind of computer you have access to. That is essential to know. Some knowledge of your training in electronic structure calculations would be also helpful. Best regards, Dr. Víctor Luaña -- . . "In science a person can be convinced by a good argument. / `' \ That is almost impossible in politics or religion" /(o)(o)\ (Adapted from Carl Sagan) /`. \/ .'\ "Lo mediocre es peor que lo bueno, pero también es peor / '`'` \ que lo malo, porque la mediocridad no es un grado, es una | \'`'`/ | actitud" -- Jorge Wasenberg, 2015 | |'`'`| | (Mediocre is worse than good, but it is also worse than \/`'`'`'\/ bad, because mediocrity is not a grade, it is an attitude) ===(((==)))==================================+========================= ! Dr.Víctor Luaña, in silico chemist & prof. !"I have two kinds of problems, ! Departamento de Química Física y Analítica ! the urgent and the important. ! Universidad de Oviedo, 33006-Oviedo, Spain ! The urgent are not important, ! e-mail: victor*|*fluor.quimica.uniovi.es ! and the important are never ! phone: +34-985-103491 fax: +34-985-103125 ! urgent. +--------------------------------------------+ (Dwight D. Eisenhower) GroupPage : http://azufre.quimica.uniovi.es/ From owner-chemistry@ccl.net Tue Sep 29 09:32:01 2015 From: "Grant Hill grant.hill+*+sheffield.ac.uk" To: CCL Subject: CCL:G: External basis set - error - BadBas Message-Id: <-51791-150929091124-3613-7jb4iJb3bU5U1Mj7msU9vw|server.ccl.net> X-Original-From: Grant Hill Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Tue, 29 Sep 2015 14:11:16 +0100 Mime-Version: 1.0 (Mac OS X Mail 8.2 \(2104\)) Sent to CCL by: Grant Hill [grant.hill%a%sheffield.ac.uk] The basis you are specifying is not in Gaussian format. You could try the following (I haven’t tested it): Li 0 S 4 1.00 1360.306 0.000844 204.1193 0.006491 46.45243 0.032691 13.10943 0.119676 S 1 1.00 4.189925 1.0 S 1 1.00 1.434060 1.0 S 1 1.00 0.509171 1.0 S 1 1.00 0.203668 1.0 P 2 1.00 10.0 0.150873 4.0 0.372952 P 1 1.00 1.6 1.0 P 1 1.00 0.3079 1.0 D 2 1.00 8.53815 0.277606 3.41526 0.785589 D 1 1.00 0.6573 1.0 **** HTH, Grant > On 29 Sep 2015, at 11:24, Mohan maruthi sena maruthi.sena]~[gmail.com wrote: > > Hi all, > I am trying to use external basis set for Li atom as mentioned in the article, http://pubs.acs.org/doi/abs/10.1021/jp961417n. > > The input file is as follows: > %nprocshared=12 > %mem=20GB > %chk=test.chk > # opt b3pw91/gen geom=connectivity symm=follow > > optmization > > 0 1 > F 0.00000000 1.72486459 -0.03772611 > F 1.21837255 0.00000000 -1.25783532 > F -1.21837255 0.00000000 -1.25783532 > F 0.00000000 -1.72486459 -0.03772611 > F -1.21900832 0.00000000 1.18238310 > F 1.21900832 0.00000000 1.18238310 > Si 0.00000000 0.00000000 -0.03772611 > Li 0.00000000 0.00000000 -1.53771914 > Li 0.00000000 0.00000000 2.39284425 > > 1 7 1.0 > 2 7 1.0 > 3 7 1.0 > 4 7 1.0 > 5 7 1.0 > 6 7 1.0 > 7 > 8 > 9 > > Li 0 > S 8 1.00 > 1360.306 0.000844 0.0 0.0 0.0 0.0 > 204.1193 0.006491 0.0 0.0 0.0 0.0 > 46.45243 0.032691 0.0 0.0 0.0 0.0 > 13.10943 0.119676 0.0 0.0 0.0 0.0 > 4.189925 0.0 1.0 0.0 0.0 0.0 > 1.434060 0.0 0.0 1.0 0.0 0.0 > 0.509171 0.0 0.0 0.0 1.0 0.0 > 0.203668 0.0 0.0 0.0 0.0 1.0 > P 4 1.00 > 10.0 0.150873 0.0 0.0 > 4.0 0.372952 0.0 0.0 > 1.6 0.0 1.0 0.0 > 0.3079 0.0 0.0 1.0 > D 3 1.00 > 8.53815 0.277606 0.0 > 3.41526 0.785589 0.0 > 0.6573 0.0 1.0 > **** > Si F 0 > 6-311++G(2df) > **** > > > When i run the job, I got the following error" > > "Integral buffers will be 131072 words long. > Raffenetti 2 integral format. > Two-electron integral symmetry is turned on. > 264 basis functions, 454 primitive gaussians, 301 cartesian basis functions > 37 alpha electrons 37 beta electrons > nuclear repulsion energy 583.9077027939 Hartrees. > IS= 64 IAt= 8 ISR= 1 T=0 IP= 5 IndIP= 121 IndIPD= 4 C= 0.000000D+00 0.000000D+00 NZ=F > IS= 64 IAt= 8 ISR= 1 T=0 IP= 6 IndIP= 122 IndIPD= 5 C= 0.000000D+00 0.000000D+00 NZ=F > IS= 64 IAt= 8 ISR= 1 T=0 IP= 7 IndIP= 123 IndIPD= 6 C= 0.000000D+00 0.000000D+00 NZ=F > IS= 64 IAt= 8 ISR= 1 T=0 IP= 8 IndIP= 124 IndIPD= 7 C= 0.000000D+00 0.000000D+00 NZ=F > IS= 65 IAt= 8 ISR= 2 T=1 IP= 3 IndIP= 127 IndIPD= 2 C= 0.000000D+00 0.000000D+00 NZ=F > IS= 65 IAt= 8 ISR= 2 T=1 IP= 4 IndIP= 128 IndIPD= 3 C= 0.000000D+00 0.000000D+00 NZ=F > IS= 66 IAt= 8 ISR= 3 T=2 IP= 3 IndIP= 131 IndIPD= 24 C= 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 NZ=F > IS= 67 IAt= 9 ISR= 1 T=0 IP= 5 IndIP= 136 IndIPD= 4 C= 0.000000D+00 0.000000D+00 NZ=F > IS= 67 IAt= 9 ISR= 1 T=0 IP= 6 IndIP= 137 IndIPD= 5 C= 0.000000D+00 0.000000D+00 NZ=F > IS= 67 IAt= 9 ISR= 1 T=0 IP= 7 IndIP= 138 IndIPD= 6 C= 0.000000D+00 0.000000D+00 NZ=F > IS= 67 IAt= 9 ISR= 1 T=0 IP= 8 IndIP= 139 IndIPD= 7 C= 0.000000D+00 0.000000D+00 NZ=F > IS= 68 IAt= 9 ISR= 2 T=1 IP= 3 IndIP= 142 IndIPD= 2 C= 0.000000D+00 0.000000D+00 NZ=F > IS= 68 IAt= 9 ISR= 2 T=1 IP= 4 IndIP= 143 IndIPD= 3 C= 0.000000D+00 0.000000D+00 NZ=F > IS= 69 IAt= 9 ISR= 3 T=2 IP= 3 IndIP= 146 IndIPD= 27 C= 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 NZ=F > Error in basis set or dimensioning detected by BadBas." > > Could some one help me to understand this error. > > Thanks for a reply in advance, > Mohan From owner-chemistry@ccl.net Tue Sep 29 14:14:01 2015 From: "Mohan maruthi sena maruthi.sena]|[gmail.com" To: CCL Subject: CCL:G: External basis set - error - BadBas Message-Id: <-51792-150929122937-17040-2oP+AU+/QiXKvQgxckNMYA{}server.ccl.net> X-Original-From: Mohan maruthi sena Content-Type: multipart/mixed; boundary=94eb2c07ed267c2ed60520e551b3 Date: Tue, 29 Sep 2015 21:59:30 +0530 MIME-Version: 1.0 Sent to CCL by: Mohan maruthi sena [maruthi.sena-,-gmail.com] --94eb2c07ed267c2ed60520e551b3 Content-Type: multipart/alternative; boundary=94eb2c07ed267c2ed20520e551b1 --94eb2c07ed267c2ed20520e551b1 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Sir, Thanks for a quick reply. I have used the format mentioned in your earlier mail and the job is running now, but still I have the following queries, 1) In the article they have mentioned 8 columns ( please find the attachment), what does zeros in the column signify? 2) Why we are dividing 'S' into 4 types and writing 4 lines (coefficients) in the first S and 1 line in the rest of S? The link for the article is : "http://pubs.acs.org/doi/abs/10.1021/jp961417= n " Please find the attachment containing the screenshot of the basis set mentioned in the article. Thanks & Regards, Mohan On Tue, Sep 29, 2015 at 6:41 PM, Grant Hill grant.hill+*+sheffield.ac.uk < owner-chemistry ~~ ccl.net> wrote: > > Sent to CCL by: Grant Hill [grant.hill%a%sheffield.ac.uk] > The basis you are specifying is not in Gaussian format. You could try the > following (I haven=E2=80=99t tested it): > > Li 0 > S 4 1.00 > 1360.306 0.000844 > 204.1193 0.006491 > 46.45243 0.032691 > 13.10943 0.119676 > S 1 1.00 > 4.189925 1.0 > S 1 1.00 > 1.434060 1.0 > S 1 1.00 > 0.509171 1.0 > S 1 1.00 > 0.203668 1.0 > P 2 1.00 > 10.0 0.150873 > 4.0 0.372952 > P 1 1.00 > 1.6 1.0 > P 1 1.00 > 0.3079 1.0 > D 2 1.00 > 8.53815 0.277606 > 3.41526 0.785589 > D 1 1.00 > 0.6573 1.0 > **** > > HTH, > > Grant > > > > On 29 Sep 2015, at 11:24, Mohan maruthi sena maruthi.sena]~[gmail.com > wrote: > > > > Hi all, > > I am trying to use external basis set for Li atom as > mentioned in the article, http://pubs.acs.org/doi/abs/10.1021/jp961417n. > > > > The input file is as follows: > > %nprocshared=3D12 > > %mem=3D20GB > > %chk=3Dtest.chk > > # opt b3pw91/gen geom=3Dconnectivity symm=3Dfollow > > > > optmization > > > > 0 1 > > F 0.00000000 1.72486459 -0.03772611 > > F 1.21837255 0.00000000 -1.25783532 > > F -1.21837255 0.00000000 -1.25783532 > > F 0.00000000 -1.72486459 -0.03772611 > > F -1.21900832 0.00000000 1.18238310 > > F 1.21900832 0.00000000 1.18238310 > > Si 0.00000000 0.00000000 -0.03772611 > > Li 0.00000000 0.00000000 -1.53771914 > > Li 0.00000000 0.00000000 2.39284425 > > > > 1 7 1.0 > > 2 7 1.0 > > 3 7 1.0 > > 4 7 1.0 > > 5 7 1.0 > > 6 7 1.0 > > 7 > > 8 > > 9 > > > > Li 0 > > S 8 1.00 > > 1360.306 0.000844 0.0 > 0.0 0.0 0.0 > > 204.1193 0.006491 0.0 > 0.0 0.0 0.0 > > 46.45243 0.032691 0.0 > 0.0 0.0 0.0 > > 13.10943 0.119676 0.0 > 0.0 0.0 0.0 > > 4.189925 0.0 1.0 > 0.0 0.0 0.0 > > 1.434060 0.0 0.0 > 1.0 0.0 0.0 > > 0.509171 0.0 0.0 > 0.0 1.0 0.0 > > 0.203668 0.0 0.0 > 0.0 0.0 1.0 > > P 4 1.00 > > 10.0 0.150873 0.0 0= .0 > > 4.0 0.372952 0.0 0= .0 > > 1.6 0.0 1.0 0= .0 > > 0.3079 0.0 0.0 1= .0 > > D 3 1.00 > > 8.53815 0.277606 0.0 > > 3.41526 0.785589 0.0 > > 0.6573 0.0 1.0 > > **** > > Si F 0 > > 6-311++G(2df) > > **** > > > > > > When i run the job, I got the following error" > > > > "Integral buffers will be 131072 words long. > > Raffenetti 2 integral format. > > Two-electron integral symmetry is turned on. > > 264 basis functions, 454 primitive gaussians, 301 cartesian basi= s > functions > > 37 alpha electrons 37 beta electrons > > nuclear repulsion energy 583.9077027939 Hartrees. > > IS=3D 64 IAt=3D 8 ISR=3D 1 T=3D0 IP=3D 5 IndIP=3D 1= 21 IndIPD=3D > 4 C=3D 0.000000D+00 0.000000D+00 NZ=3DF > > IS=3D 64 IAt=3D 8 ISR=3D 1 T=3D0 IP=3D 6 IndIP=3D 1= 22 IndIPD=3D > 5 C=3D 0.000000D+00 0.000000D+00 NZ=3DF > > IS=3D 64 IAt=3D 8 ISR=3D 1 T=3D0 IP=3D 7 IndIP=3D 1= 23 IndIPD=3D > 6 C=3D 0.000000D+00 0.000000D+00 NZ=3DF > > IS=3D 64 IAt=3D 8 ISR=3D 1 T=3D0 IP=3D 8 IndIP=3D 1= 24 IndIPD=3D > 7 C=3D 0.000000D+00 0.000000D+00 NZ=3DF > > IS=3D 65 IAt=3D 8 ISR=3D 2 T=3D1 IP=3D 3 IndIP=3D 1= 27 IndIPD=3D > 2 C=3D 0.000000D+00 0.000000D+00 NZ=3DF > > IS=3D 65 IAt=3D 8 ISR=3D 2 T=3D1 IP=3D 4 IndIP=3D 1= 28 IndIPD=3D > 3 C=3D 0.000000D+00 0.000000D+00 NZ=3DF > > IS=3D 66 IAt=3D 8 ISR=3D 3 T=3D2 IP=3D 3 IndIP=3D 1= 31 IndIPD=3D > 24 C=3D 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 NZ=3DF > > IS=3D 67 IAt=3D 9 ISR=3D 1 T=3D0 IP=3D 5 IndIP=3D 1= 36 IndIPD=3D > 4 C=3D 0.000000D+00 0.000000D+00 NZ=3DF > > IS=3D 67 IAt=3D 9 ISR=3D 1 T=3D0 IP=3D 6 IndIP=3D 1= 37 IndIPD=3D > 5 C=3D 0.000000D+00 0.000000D+00 NZ=3DF > > IS=3D 67 IAt=3D 9 ISR=3D 1 T=3D0 IP=3D 7 IndIP=3D 1= 38 IndIPD=3D > 6 C=3D 0.000000D+00 0.000000D+00 NZ=3DF > > IS=3D 67 IAt=3D 9 ISR=3D 1 T=3D0 IP=3D 8 IndIP=3D 1= 39 IndIPD=3D > 7 C=3D 0.000000D+00 0.000000D+00 NZ=3DF > > IS=3D 68 IAt=3D 9 ISR=3D 2 T=3D1 IP=3D 3 IndIP=3D 1= 42 IndIPD=3D > 2 C=3D 0.000000D+00 0.000000D+00 NZ=3DF > > IS=3D 68 IAt=3D 9 ISR=3D 2 T=3D1 IP=3D 4 IndIP=3D 1= 43 IndIPD=3D > 3 C=3D 0.000000D+00 0.000000D+00 NZ=3DF > > IS=3D 69 IAt=3D 9 ISR=3D 3 T=3D2 IP=3D 3 IndIP=3D 1= 46 IndIPD=3D > 27 C=3D 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 NZ=3DF > > Error in basis set or dimensioning detected by BadBas." > > > > Could some one help me to understand 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xENjaquk4ktKuWQJuZdcLi8qKkpOTo6IiJgyZYpWRgdqK9Ab9KJTRtqqqCf/k7mvmtqqxlRPEhXy J0tbZWm6Cs1ecrysvcRi8ePHj11dXelVcG2NDtRWQG/CEAAAgK6sDQEAAEAYAgAAwpBywO0EgD5O 7z43pFqDZFmpTLdz165dH3zwAbMdT0/PHkVZTWLY8ieZINeQRgfoHFrxPxVaqUy3kxREexRldURt NQz5k0yQC2oroJdqqwoNkrRSWW4nKYiqFmU1jMHLn6wEuQY2OqAPrQ2p0CBJK5XldpKCKFIpymqY Pit/gtoK6FkYUqFBklaqMpeVKYgqE2U1T5+VP0FtBfQsDKnI8KkiASkzBSsr0ykzratEItHirPXZ vKaQtRXQszCkwpBUYaUybU8y0yn6v6KstugL8ifr8XpQW4Heoxdv2KswJEkrVWEKVqYgSoqyWpw1 g5c/WQlyQW0FepVed8pUGJJMK1Wh28kURBWKstqlT8mfoLYCehyGAAAAVANOGQAAEIYAAIAwBAAA AGEIAAAIQwAAABCGAACAMAQAAKAF/j+zU3TFcyKBxwAAAABJRU5ErkJggg== --94eb2c07ed267c2ed60520e551b3-- From owner-chemistry@ccl.net Tue Sep 29 15:10:01 2015 From: "Hassan Harb hsn.harb%a%gmail.com" To: CCL Subject: CCL:G: Functions for lanthanides Message-Id: <-51793-150929150855-14817-pbovUwqJu4KbA7UVOTGyWg**server.ccl.net> X-Original-From: Hassan Harb Content-Type: multipart/alternative; boundary=001a1134fbd65120a40520e78bac Date: Tue, 29 Sep 2015 12:08:50 -0700 MIME-Version: 1.0 Sent to CCL by: Hassan Harb [hsn.harb ~~ gmail.com] --001a1134fbd65120a40520e78bac Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Hello! thanks for your input, I forgot to mention some details, I am using Gaussian to do my calculations, and I am after geometry optimization. Here is the code template that I am trying to run but is not working. # ub3lyp genecp guess=3Dcore scf=3D(qc, maxcycles=3D512) stable=3Dopt title charge spin coordinates.... (atoms with non effective core potentials) 0 6-31++(d,p) **** (lanthanides) 0 MWB(#of core electrons) **** (lanthanides) 0 MWB(#of core electrons) On Tue, Sep 29, 2015 at 5:29 AM, V=C3=ADctor Lua=C3=B1a Cabal victor_-_fluor.quimica.uniovi.es wrote: > > Sent to CCL by: =3D?iso-8859-1?Q?V=3DEDctor_Lua=3DF1a?=3D Cabal [victor: > fluor.quimica.uniovi.es] > On Tue, Sep 29, 2015 at 12:50:42AM -0400, Hassan Harb hsn.harb^-^gmail.co= m > wrote: > > > > Sent to CCL by: "Hassan Harb" [hsn.harb/a\gmail.com] > > Hello all, > > > > I want to run calculations for geometry optimizations on certain > . lanthanide oxides, but I do not know what functions to use and how > . to impose relativistic calculations on the core electrons of the > . lanthanides. > > Hassan, > > You are missing most details of what would make possible to help you: > What is the electronic code you are planning to use; which kind of > computer you have access to. That is essential to know. Some knowledge of > your training in electronic structure calculations would be also helpful. > > Best regards, > Dr. V=C3=ADctor Lua=C3=B1a > -- > . . "In science a person can be convinced by a good argument. > / `' \ That is almost impossible in politics or religion" > /(o)(o)\ (Adapted from Carl Sagan) > /`. \/ .'\ "Lo mediocre es peor que lo bueno, pero tambi=C3=A9n es peo= r > / '`'` \ que lo malo, porque la mediocridad no es un grado, es una > | \'`'`/ | actitud" -- Jorge Wasenberg, 2015 > | |'`'`| | (Mediocre is worse than good, but it is also worse than > \/`'`'`'\/ bad, because mediocrity is not a grade, it is an attitude) > =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=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.V=C3=ADctor Lua=C3=B1a, in silico chemist & prof. !"I have two kinds= of > problems, > ! Departamento de Qu=C3=ADmica F=C3=ADsica y Anal=C3=ADtica ! the urgent = and the > important. > ! Universidad de Oviedo, 33006-Oviedo, Spain ! The urgent are not > important, > ! e-mail: victor_+_fluor.quimica.uniovi.es ! and the important are > never > ! phone: +34-985-103491 fax: +34-985-103125 ! urgent. > +--------------------------------------------+ (Dwight D. > Eisenhower) > GroupPage : http://azufre.quimica.uniovi.es/ > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --=20 Hassan Harb, MS. Doctoral Student Department of Chemistry and Chemical Biology University of California, Merced Merced, CA Mobile: +1-209-261-1072 Email: hsn.harb%x%gmail.com *"Intelligence is the ability to adapt to change" Stephen Hawking* --001a1134fbd65120a40520e78bac Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hello!
thanks for your input, I forgot = to mention some details, I am using Gaussian to do my calculations, and I a= m after geometry optimization.

Here is the code template = that I am trying to run but is not working.


# ub3lyp = genecp guess=3Dcore scf=3D(qc, maxcycles=3D512) stable=3Dopt

<= div>title

charge spin

coordinates....

(atoms with non effective core potentials) 0
=
6-31++(d,p)
****
(lanthanides) 0
MWB(#of core elec= trons)
****

(lanthanides) 0
MWB(#of core= electrons)


On Tue, Sep 29, 2015 at 5:29 AM, V=C3=ADctor Lua=C3=B1a Cabal= victor_-_fluor.quimica= .uniovi.es <owner-chemistry%x%ccl.net> wrote:

Sent to CCL by: =3D?iso-8859-1?Q?V=3DEDctor_Lua=3DF1a?=3D Cabal [victor:fluor.quimica.uniovi.es]
On Tue, Sep 29, 2015 at 12:50:42AM -0400, Hassan Harb hsn.= harb^-^gm= ail.com wrote:
>
> Sent to CCL by: "Hassan=C2=A0 Harb" [hsn.harb/a\gmail.com]
> Hello all,
>
> I want to run calculations for geometry optimizations on certain
. lanthanide oxides, but I do not know what functions to use and how=
. to impose relativistic calculations on the core electrons of the
. lanthanides.

Hassan,

You are missing most details of what would make possible to help you:
What is the electronic code you are planning to use; which kind of
computer you have access to. That is essential to know. Some knowledge of your training in electronic structure calculations would be also helpful.
Best regards,
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Dr. V=C3=ADctor Lua=C3=B1a<= br> --
=C2=A0 =C2=A0 =C2=A0.=C2=A0 .=C2=A0 =C2=A0 "In science a person can be= convinced by a good argument.
=C2=A0 =C2=A0 / `' \=C2=A0 =C2=A0That is almost impossible in politics = or religion"
=C2=A0 =C2=A0/(o)(o)\=C2=A0 (Adapted from Carl Sagan)
=C2=A0 /`. \/ .'\=C2=A0 "Lo mediocre es peor que lo bueno, pero ta= mbi=C3=A9n es peor
=C2=A0/=C2=A0 =C2=A0'`'`=C2=A0 =C2=A0\ que lo malo, porque la medio= cridad no es un grado, es una
=C2=A0|=C2=A0 \'`'`/=C2=A0 | actitud" -- Jorge Wasenberg, 2015=
=C2=A0|=C2=A0 |'`'`|=C2=A0 | (Mediocre is worse than good, but it i= s also worse than
=C2=A0 \/`'`'`'\/=C2=A0 bad, because mediocrity is not a grade,= it is an attitude)
=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=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.V=C3=ADctor Lua=C3=B1a, in silico chemist & prof. !"I have tw= o kinds of problems,
! Departamento de Qu=C3=ADmica F=C3=ADsica y Anal=C3=ADtica ! the urgent an= d the important.
! Universidad de Oviedo, 33006-Oviedo, Spain ! The urgent are not important= ,
! e-mail:=C2=A0 =C2=A0victor_+_fluor.quimica.uniovi.es=C2=A0 =C2= =A0! and the important are never
! phone: +34-985-10= 3491=C2=A0 fax: +34-985-103125 ! urgent.
+--------------------------------------------+=C2=A0 =C2=A0 =C2=A0 =C2=A0 (= Dwight D. Eisenhower)
=C2=A0GroupPage : http://azufre.quimica.uniovi.es/



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY%x%ccl.n= et or use:
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--
Hassan Harb, MS.
Doctoral = Student
Department of Chemistry and Chemical Biology
University of California, Merced
Merced,=C2=A0 CA
Mobile: +1-209-261-1072
Email: hsn.harb%x%gmail.com

"Intel= ligence is the ability to adapt to change" Stephen Hawking<= br>

--001a1134fbd65120a40520e78bac-- From owner-chemistry@ccl.net Tue Sep 29 17:48:01 2015 From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor::fluor.quimica.uniovi.es" To: CCL Subject: CCL:G: Functions for lanthanides Message-Id: <-51794-150929174548-26282-vueSy5omOMm+kxWkDuz6Wg-$-server.ccl.net> X-Original-From: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal Content-disposition: inline Content-transfer-encoding: 8BIT Content-type: text/plain; charset=iso-8859-1 Date: Tue, 29 Sep 2015 23:27:22 +0200 MIME-version: 1.0 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor-x-fluor.quimica.uniovi.es] On Tue, Sep 29, 2015 at 12:08:50PM -0700, Hassan Harb hsn.harb%a%gmail.com wrote: > Hello! > thanks for your input, I forgot to mention some details, I am using > Gaussian to do my calculations, and I am after geometry optimization. Hassan, The EMSL basis set exchange is a great resource that lets you select gaussian and ECP's for any atom in the periodic table. Don't be afraid by the gaussian-94 escription. The input format for basis sets and pseudopotentials in g09is the hystorical one. As you are interested in lanthanides your best chance can be using some pseudopotential for relativistic effects. The EMSL web is in Good luck, Dr. V{ictor Luaña