From owner-chemistry@ccl.net Thu Feb 8 08:32:00 2007 From: "Sybille & Andreas aw.ehlers*|*mdw.vu.nl" To: CCL Subject: CCL:G: Discrepancies between Jaguar and Gaussian Message-Id: <-33557-070208073336-1758-ylS4OCx1pC8Po79X9csxag_._server.ccl.net> X-Original-From: "Sybille & Andreas" Content-Type: multipart/alternative; boundary="----=_NextPart_000_008D_01C74B81.3A9E5D70" Date: Thu, 8 Feb 2007 13:01:20 +0100 MIME-Version: 1.0 Sent to CCL by: "Sybille & Andreas" [aw.ehlers---mdw.vu.nl] This is a multi-part message in MIME format. ------=_NextPart_000_008D_01C74B81.3A9E5D70 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear Ken, as far as i am aware of differ both programs in the contraction schemes = for certain basis sets of the transition metals. Both manuals refer to the papers of Hay en Wadt, but the implementation = is slightly different. Regards, Andreas ----- Original Message -----=20 From: Hunter, Ken ken.hunter . uleth.ca=20 To: Ehlers, Andreas =20 Sent: Tuesday, February 06, 2007 5:07 PM Subject: CCL:G: Discrepancies between Jaguar and Gaussian We are testing and comparing outputs obtained from Jaguar and = Gaussian03 suites. We have determined that the geometries obtained by = optimizing with either program are almost identical. However, the = energies differ significantly. =20 =20 The things we have done so far to try to narrow down the reason for = the discrepancies in the energies are: 1) Compared different methods (i.e., HF vs B3LYP) and regardless = of the method the energy difference remains suggesting that the error is = not dependent on DFT or ab initio methods 2) Compared basis sets (i.e., 6-31G(d), 6-311+G(3df,3pd)) = although Jaguar uses pseudospectral method on the smaller basis set it = uses analytic for the larger basis set. Suggesting that the error is = not dependent on either analytic or pseudospectral methods. 3) Compared the definition of the basis sets (i.e., comparing = basis set libraries) and these are identical between Jaguar and Gaussian 4) Compared using 6D and 5D orbitals and still the difference = remains. =20 Any assistance in determining the source of the difference in energies = would be greatly appreaciated. =20 Ken Hunter =20 ------=_NextPart_000_008D_01C74B81.3A9E5D70 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Dear Ken,

as far as i am aware of differ both=20 programs in the contraction schemes for certain basis sets = of the=20 transition metals.

Both manuals refer to the papers of Hay = en Wadt,=20 but the implementation is slightly different.

Regards,

Andreas

----- Original Message -----
From:=20 Hunter,=20 Ken ken.hunter . uleth.ca
To: Ehlers, Andreas =

Sent: Tuesday, February 06, = 2007 5:07=20 PM

Subject: CCL:G: Discrepancies = between=20 Jaguar and Gaussian

We are testing and = comparing=20 outputs obtained from Jaguar and Gaussian03 suites. We have = determined=20 that the geometries obtained by optimizing with either program are = almost=20 identical. However, the energies differ significantly. =20

The things we have done = so far to=20 try to narrow down the reason for the discrepancies in the energies=20 are:

1)      =20 Compared different = methods (i.e.,=20 HF vs B3LYP) and regardless of the method the energy difference = remains=20 suggesting that the error is not dependent on DFT or ab initio=20 methods

2)      =20 Compared basis sets = (i.e.,=20 6-31G(d), 6-311+G(3df,3pd)) although Jaguar uses pseudospectral method = on the=20 smaller basis set it uses analytic for the larger basis set. = Suggesting=20 that the error is not dependent on either analytic or pseudospectral=20 methods.

3)      =20 Compared the definition = of the=20 basis sets (i.e., comparing basis set libraries) and these are = identical=20 between Jaguar and Gaussian

4)      =20 Compared using 6D and 5D = orbitals=20 and still the difference remains.

Any assistance in = determining the=20 source of the difference in energies would be greatly=20 appreaciated.

Ken=20 Hunter

------=_NextPart_000_008D_01C74B81.3A9E5D70-- From owner-chemistry@ccl.net Thu Feb 8 09:53:00 2007 From: "Martijn Zwijnenburg martijn-*-ri.ac.uk" To: CCL Subject: CCL:G: G03: separating coulomb, exchange and correlation contributions Message-Id: <-33558-070208095102-3390-kHFpkl7C2Iv+RIxPaBmfiw..server.ccl.net> X-Original-From: "Martijn Zwijnenburg" Date: Thu, 8 Feb 2007 09:50:59 -0500 Sent to CCL by: "Martijn Zwijnenburg" [martijn- -ri.ac.uk] Hi, Just a quick question. Gaussian 03 prints after a succesfull SCF convergence the contributions of respective the kinetic, potential and electronic energy to the total energy. Now I was wondering if it's possible to force gaussian (via a flag or iop) to further partition the electronic energy in the contributions arising from respective coulomb, exchange and correlation? Thanks in advance, Martijn Zwijnenburg From owner-chemistry@ccl.net Thu Feb 8 10:28:01 2007 From: "DE BRUIN Theodorus theodorus.DE-BRUIN]-[ifp.fr" To: CCL Subject: CCL:G: Discrepancies between Jaguar and Gaussian Message-Id: <-33559-070208102215-17624-uJ3bEazzPt7Q5faL5m7DeA::server.ccl.net> X-Original-From: "DE BRUIN Theodorus" Content-Class: urn:content-classes:message Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C74B90.BBD87D21" Date: Thu, 8 Feb 2007 15:52:20 +0100 MIME-Version: 1.0 Sent to CCL by: "DE BRUIN Theodorus" [theodorus.DE-BRUIN_-_ifp.fr] This is a multi-part message in MIME format. ------_=_NextPart_001_01C74B90.BBD87D21 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear Ken, =20 I've been using both Jaguar and Gaussian for some time now, but in the = case of the Lacvp** basis set in Jaguar, which corresponds to the = 6-31G(d,p) basis set for C,H,O,N etc. and the LanL2DZ of Hay and Wadt = for the transition metal atoms in Gaussian, I found identical energies = using the B3LYP functional. =20 Other basis sets might give differences since they might not be exactly = implemented the same way, as Andreas suggested. =20 Kind regards, =20 Theo ------------ Theo de Bruin, Ph.D. IFP - Innovation Energy Environment Department of Thermodynamics and Molecular Modeling Applied Chemistry and Physical Chemistry Division 1 and 4 Avenue de Bois Pr=E9au 92852 Rueil-Malmaison CEDEX Tel: +33 (0)1.47.52.54.38 Fax: +33 (0)1.47.52.70.58 =20 -----Message d'origine----- De : owner-chemistry,ccl.net [mailto:owner-chemistry,ccl.net] Envoy=E9 : jeudi 8 f=E9vrier 2007 13:01 =C0 : DE BRUIN Theodorus Objet : CCL:G: Discrepancies between Jaguar and Gaussian Dear Ken, =20 as far as i am aware of differ both programs in the contraction schemes = for certain basis sets of the transition metals. Both manuals refer to the papers of Hay en Wadt, but the implementation = is slightly different. =20 Regards, =20 Andreas =20 ----- Original Message -----=20 > From: Hunter, Ken ken.hunter . = uleth.ca=20 To: Ehlers, Andreas =20 Sent: Tuesday, February 06, 2007 5:07 PM Subject: CCL:G: Discrepancies between Jaguar and Gaussian We are testing and comparing outputs obtained from Jaguar and Gaussian03 = suites. We have determined that the geometries obtained by optimizing = with either program are almost identical. However, the energies differ = significantly. =20 =20 The things we have done so far to try to narrow down the reason for the = discrepancies in the energies are: 1) Compared different methods (i.e., HF vs B3LYP) and regardless = of the method the energy difference remains suggesting that the error is = not dependent on DFT or ab initio methods 2) Compared basis sets (i.e., 6-31G(d), 6-311+G(3df,3pd)) although = Jaguar uses pseudospectral method on the smaller basis set it uses = analytic for the larger basis set. Suggesting that the error is not = dependent on either analytic or pseudospectral methods. 3) Compared the definition of the basis sets (i.e., comparing = basis set libraries) and these are identical between Jaguar and Gaussian 4) Compared using 6D and 5D orbitals and still the difference = remains. =20 Any assistance in determining the source of the difference in energies = would be greatly appreaciated. =20 Ken Hunter =20 __________________________ Ce message (et toutes ses pi=E8ces jointes =E9ventuelles) est = confidentiel et =E9tabli =E0 l'intention exclusive de ses destinataires. = Toute utilisation de ce message non conforme =E0 sa destination, toute = diffusion ou toute publication, totale ou partielle, est interdite, sauf = autorisation expresse. L'IFP d=E9cline toute responsabilit=E9 au titre = de ce message. This message and any attachments (the message) are confidential and = intended solely for the addressees. Any unauthorised use or = dissemination is prohibited. IFP should not be liable for this message. Visitez notre site Web / Visit our web site : http://www.ifp.fr __________________________ ------_=_NextPart_001_01C74B90.BBD87D21 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Dear=20 Ken,

I've=20 been using both Jaguar and Gaussian for some time now, but in the case = of the=20 Lacvp** basis set in Jaguar, which corresponds to the 6-31G(d,p) basis = set for=20 C,H,O,N etc. and the LanL2DZ of Hay and Wadt for the transition metal = atoms in=20 Gaussian, I found identical energies using the B3LYP=20 functional.

Other=20 basis sets might give differences since they might not be exactly = implemented=20 the same way, as Andreas suggested.

Kind=20 regards,

Theo

------------
Theo de = Bruin,=20 Ph.D.
IFP - Innovation Energy=20 Environment
Department of Thermodynamics and Molecular=20 Modeling
Applied Chemistry and Physical Chemistry Division
1 and 4 = Avenue=20 de Bois Pr=E9au
92852 Rueil-Malmaison CEDEX
Tel: +33=20 (0)1.47.52.54.38
Fax: +33 (0)1.47.52.70.58
=20

-----Message = d'origine-----
De :=20 owner-chemistry,ccl.net = [mailto:owner-chemistry,ccl.net]
Envoy=E9 :=20 jeudi 8 f=E9vrier 2007 13:01
=C0 : DE BRUIN=20 Theodorus
Objet : CCL:G: Discrepancies between Jaguar and = Gaussian

Dear Ken,

as far as i am aware of differ both=20 programs in the contraction schemes for certain basis sets=20 of the transition metals.

Both manuals refer to the papers of = Hay en Wadt,=20 but the implementation is slightly different.

Regards,

Andreas

----- Original Message -----
From:=20 Hunter, Ken ken.hunter .=20 uleth.ca
To: Ehlers, Andreas

Sent: Tuesday, February 06, = 2007 5:07=20 PM

Subject: CCL:G: Discrepancies = between=20 Jaguar and Gaussian

We are testing and = comparing=20 outputs obtained from Jaguar and Gaussian03 suites. We have = determined=20 that the geometries obtained by optimizing with either program are = almost=20 identical. However, the energies differ significantly. =20

The things we have = done so far=20 to try to narrow down the reason for the discrepancies in the = energies=20 are:

1)      =20 Compared different = methods=20 (i.e., HF vs B3LYP) and regardless of the method the energy = difference=20 remains suggesting that the error is not dependent on DFT or ab = initio=20 methods

2)      =20 Compared basis sets = (i.e.,=20 6-31G(d), 6-311+G(3df,3pd)) although Jaguar uses pseudospectral = method on=20 the smaller basis set it uses analytic for the larger basis set.=20 Suggesting that the error is not dependent on either analytic = or=20 pseudospectral methods.

3)      =20 Compared the = definition of the=20 basis sets (i.e., comparing basis set libraries) and these are = identical=20 between Jaguar and Gaussian

4)      =20 Compared using 6D and = 5D=20 orbitals and still the difference = remains.

Any assistance in = determining=20 the source of the difference in energies would be greatly=20 appreaciated.

Ken=20 Hunter

Ce message (et toutes ses pi=E8ces jointes =E9ventuelles) est = confidentiel et =E9tabli =E0 l'intention exclusive de ses destinataires. = Toute utilisation de ce message non conforme =E0 sa destination, toute = diffusion ou toute publication, totale ou partielle, est interdite, sauf = autorisation expresse. L'IFP d=E9cline toute responsabilit=E9 au titre = de ce message.=20

This message and any attachments (the message) are confidential = and intended solely for the addressees. Any unauthorised use or = dissemination is prohibited. IFP should not be liable for this = message.

Visitez notre site Web / Visit our web site : www.ifp.fr

=20

------_=_NextPart_001_01C74B90.BBD87D21-- From owner-chemistry@ccl.net Thu Feb 8 11:25:00 2007 From: "CCL CCL computationalchemist##gmail.com" To: CCL Subject: CCL: Lanthanum Basis sets + 28 Core ECP Message-Id: <-33560-070208111208-17030-Wa8VJlb3i0HUp2eTGhMz5A[a]server.ccl.net> X-Original-From: "CCL CCL" Content-Type: multipart/alternative; boundary="----=_Part_26411_1115596.1170947796416" Date: Thu, 8 Feb 2007 15:16:36 +0000 MIME-Version: 1.0 Sent to CCL by: "CCL CCL" [computationalchemist[]gmail.com] ------=_Part_26411_1115596.1170947796416 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear Folks, I'm Looking for a basis set and ecp, that supports 28 core and 21 active electrons for lanthanum to be used in turbomole calculations. Is there any that you come across. If so, please keep me informed. thanks in advance. -- Regards, Dr. Sanjay ------=_Part_26411_1115596.1170947796416 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline

Dear Folks,

I'm Looking for a basis set and ecp, that supports 28 core and 21 active electrons for lanthanum to be used in turbomole calculations. Is there any that you come across. If so, please keep me informed.

thanks in advance.

--
Regards,
Dr. Sanjay
------=_Part_26411_1115596.1170947796416-- From owner-chemistry@ccl.net Thu Feb 8 12:43:01 2007 From: "Phil Hultin hultin*cc.umanitoba.ca" To: CCL Subject: CCL:G: IRC in general and in Gaussian Message-Id: <-33561-070208124017-17437-8tlCOveDtdhP1Qvbt71e9g:_:server.ccl.net> X-Original-From: "Phil Hultin" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 8 Feb 2007 11:39:55 -0600 MIME-Version: 1.0 Sent to CCL by: "Phil Hultin" [hultin[]cc.umanitoba.ca] IRC calculations will encounter problems as they move further from the transition state, because the extrapolation of force constants becomes progressively less reliable. We found that we could actually go quite far towards reactant and product if we used CalcAll for these jobs. Now, of course calculating force constants at each step is computationally expensive but not as much as one might think. You have a very good approximation at each step from the information in the previous step, and you are not moving very far. So on balance IF you decide that the IRC is worth taking further, THEN you might find the time is not that big an issue. The question has to be whether running the IRC further out really tells you more than you already know. How close to the minima do you figure you need to be before you can conclude that the reaction pathway is leading to those points and no others? Think what the potential surface would have to look like if there was a bifurcation between two different minima partway along the reaction coordinate you are following down from the saddle point. Dr. Philip G. Hultin Professor of Chemistry, University of Manitoba Winnipeg, MB R3T 2N2 hultin%a%cc.umanitoba.ca http://umanitoba.ca/chemistry/people/hultin -----Original Message----- > From: owner-chemistry%a%ccl.net [mailto:owner-chemistry%a%ccl.net] Sent: February 7, 2007 12:22 PM To: Hultin, Philip G. Subject: CCL:G: IRC in general and in Gaussian Sent to CCL by: Steve Williams [willsd:-:appstate.edu] I am studying a series of gas phase, rather small molecule reactions. My initial investigations have shown that geometries and thermal corrections from MP2 6-31++G(d) optimizations and frequency calculations, followed by higher accuracy single point calculations gives quite nice agreement with a good deal of experimental data. Vizualization of the single imaginary frequency mode for transition state optimizations always shows a mode the appears to be the desired reaction coordinate. I have been using IRC calculations with the above MP2 method to confirm that reaction transition states connect desired reactants and products, which they seem to do. I am doing these in mass weighted coordinates in Gaussian 03, but I do not think my question is at all specific to Gaussian. My question is: How far along a reaction coordinate should an IRC be followed to confirm the connection to products and reactants? For my studies the reactant side and product side final structures (seen in a viz. program) look like they would eventually converge to the reactant or product structure. However, in most cases if I continue the IRC with too many points (or too far along the reaction coordinate) the calculation fails with an scf convergence error method. Scf=(qc,vtl) allows the IRC to go a bit farther than the default DIIS converger, but it eventually fails as well. My reactions are bimolecular with bimolecular products and the reaction coordinates are mostly H atom transfers. So, is there any general opinion out there on "how far" is "far enough" to claim that an IRC calculation demonstrates the connection from reactants to products via a transition state. Thanks for any advice. Steve Williamshttp://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 Thu Feb 8 14:26:00 2007 From: "Rene Thomsen rt**molegro.com" To: CCL Subject: CCL: Molegro Message-Id: <-33562-070208135609-14136-TB9V2vmzotPa2UZSNkMVPA|a|server.ccl.net> X-Original-From: "Rene Thomsen" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 8 Feb 2007 18:54:43 +0100 MIME-Version: 1.0 Sent to CCL by: "Rene Thomsen" [rt!^!molegro.com] Hi all, For protein-ligand docking, we would consider a hexapeptide to be a big molecule (i.e. more than 15 flexible torsions). Since our docking procedure (which is build on genetic algorithms) is stochastic, different runs may find different energy minima. For simple problems (small ligands) a single run is usually enough. For more complex problems you should run several runs (20 or more), use the clustering options, and e.g return the five top-ranked poses. Ideally, the highest scoring pose represents the real binding mode of the molecule, but sometimes manual inspection can improve the pose ranking. A couple of suggestions: - Focus the search - make sure the search space you consider is not too large. - Consider constraining the search if you suspect a certain interaction to be present. - Check the preparation of the complex (protonation state, missing atoms, check for warning/errors in the docking wizard, ...). Regarding the cavities: our cavity detection algorithm is also stochastic, so cavity sizes may differ. However, if you get different cavities each time you run the cavity detection algorithm, there is probably no well-defined binding pocket - which will make it more difficult for the program to succeed. You are also welcome to mail us your structures, so that we can have a look at your data to see if anything seems wrong. Kind regards, Rene Thomsen --- Molegro Hoegh-Guldbergs Gade 10, Bldg. 1090 DK-8000 Aarhus C Denmark www.molegro.com On 2/7/07, Richard Leo Wood rwoodphd(a)msn.com wrote: > > Sent to CCL by: "Richard Leo Wood" [rwoodphd!A!msn.com] > Hi all, > > My ligands are hexapeptides, so they are not really proteins, but I suppose could be classified as "small molecules". They are known to inhibit the receptor I am trying to "dock" them to (actually I'm trying to estimate the binding energies to the receptor). > > I have a concern about the results that I am getting. They don't seem to be reproducible. That is, if I run the same docking calculation over and over again, I get different results. I wonder why that is. I've noticed that the cavity sizes (for the largest cavity) vary from run to run, as well. > > I would think that if I used the same settings each time, I should get the same binding affinities, but I'm not. > > TIA, > Richard From owner-chemistry@ccl.net Thu Feb 8 16:47:00 2007 From: "Adil Zhugralin zhugrali.:.bc.edu" To: CCL Subject: CCL: Drawing TS for QST2 calculations Message-Id: <-33563-070208164540-17482-LTWGvo9v0EpuGEdDzMOg9g#%#server.ccl.net> X-Original-From: "Adil Zhugralin" Date: Thu, 8 Feb 2007 16:45:36 -0500 Sent to CCL by: "Adil Zhugralin" [zhugrali],[bc.edu] Dear all: I'm trying to get 2 molecules to react to give me an adduct. Unfortunately, the molecules are big (overall ~100 atoms). In GaussView, I find, it is practically impossible to draw them such that the proper trajectory is maintained and at the same time get the labeling to be consistent. Any suggestions about how to do it? Any software that could assist in creating creating starting material MolGroups? Thanks in advance. Sincerely, Adil From owner-chemistry@ccl.net Thu Feb 8 17:21:00 2007 From: "Hunter, Ken ken.hunter . uleth.ca" To: CCL Subject: CCL: adding a gaussview movie into a power point slide Message-Id: <-33564-070208165114-19672-9PGASXBTRy3W0blhPcqplA]-[server.ccl.net> X-Original-From: "Hunter, Ken" Content-class: urn:content-classes:message Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C74BCB.33C34260" Date: Thu, 8 Feb 2007 14:50:52 -0700 MIME-Version: 1.0 Sent to CCL by: "Hunter, Ken" [ken.hunter[]uleth.ca] This is a multi-part message in MIME format. ------_=_NextPart_001_01C74BCB.33C34260 Content-Type: text/plain; charset="US-ASCII" Content-Transfer-Encoding: quoted-printable I am looking to try to add a movie of a molecule vibrating for educational purposes to demonstrate the various modes. I am familiar with how to visualize a frequency file in GaussView and how to display the various modes but I was wondering if there is a way to actually include such visualization in power point presentation. Furthermore is there a way to add a movie for the optimization of a molecule into a presentation? =20 Ken Hunter ------_=_NextPart_001_01C74BCB.33C34260 Content-Type: text/html; charset="US-ASCII" Content-Transfer-Encoding: quoted-printable

I am looking to try to add a movie of a molecule = vibrating for educational purposes to demonstrate the various modes. I am = familiar with how to visualize a frequency file in GaussView and how to display = the various modes but I was wondering if there is a way to actually include = such visualization in power point presentation. Furthermore is there a = way to add a movie for the optimization of a molecule into a = presentation?

Ken Hunter

------_=_NextPart_001_01C74BCB.33C34260-- From owner-chemistry@ccl.net Thu Feb 8 19:32:01 2007 From: "Mikael Johansson mikael.johansson++helsinki.fi" To: CCL Subject: CCL: Lanthanum Basis sets + 28 Core ECP Message-Id: <-33565-070208192944-15235-L6/squ2cTO7JKhqREP/lDA-*-server.ccl.net> X-Original-From: Mikael Johansson Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed Date: Fri, 9 Feb 2007 01:43:35 +0200 (EET) MIME-Version: 1.0 Sent to CCL by: Mikael Johansson [mikael.johansson*helsinki.fi] Hello! On Thu, 8 Feb 2007, CCL CCL computationalchemist##gmail.com wrote: > I'm Looking for a basis set and ecp, that supports 28 core and 21 active > electrons for lanthanum to be used in turbomole calculations. Is there any > that you come across. If so, please keep me informed. A 28 e core ECP can be found in X. Cao, M. Dolg, J. Chem. Phys. 115 (2001) 7348-7355. I copy/pasted in in TM format below. No EHT, though. Have a nice day, Mikael J. http://www.iki.fi/~mpjohans/ * la ecp-28-mwb-2001 # la (14s13p10d8f6g) / [10s8p5d4f3g] {5111111111/61111111/61111/5111/411} # X. Cao, M. Dolg, J. Chem. Phys. 115 (2001) 7348-7355 * 5 s 60228.6130 0.300000000E-05 7142.41900 0.350000000E-04 1034.30510 0.329000000E-03 563.442700 -0.106000000E-03 123.553200 0.328000000E-02 1 s 34.5544000 1.00000000 1 s 24.6330000 1.00000000 1 s 11.2660000 1.00000000 1 s 2.90620000 1.00000000 1 s 1.54330000 1.00000000 1 s 0.567200000 1.00000000 1 s 0.253900000 1.00000000 1 s 0.467000000E-01 1.00000000 1 s 0.200000000E-01 1.00000000 6 p 3966.35470 0.400000000E-05 1143.92800 0.330000000E-04 446.997700 0.340000000E-04 229.546600 0.362000000E-03 27.3267000 -0.713600000E-02 19.4864000 0.206654000 1 p 13.9024000 1.00000000 1 p 4.23610000 1.00000000 1 p 2.29360000 1.00000000 1 p 1.12580000 1.00000000 1 p 0.527900000 1.00000000 1 p 0.229200000 1.00000000 1 p 0.800000000E-01 1.00000000 6 d 367.715700 0.740000000E-04 113.576800 0.612000000E-03 33.5588000 0.768700000E-02 14.4198000 -0.765100000E-01 7.31590000 0.151754000 3.94830000 0.421873000 1 d 2.01500000 1.00000000 1 d 0.958100000 1.00000000 1 d 0.310900000 1.00000000 1 d 0.954000000E-01 1.00000000 5 f 124.797100 0.115000000E-02 43.9427000 0.143330000E-01 19.2668000 0.625940000E-01 8.48930000 0.164000000 3.76720000 0.285863000 1 f 1.59020000 1.00000000 1 f 0.609800000 1.00000000 1 f 0.197300000 1.00000000 4 g 19.2668000 -0.211800000E-02 8.48930000 0.267090000E-01 3.76720000 -0.296670000E-01 1.59020000 0.282785000 1 g 0.609800000 1.00000000 1 g 0.197300000 1.00000000 * ############################################################################# $ecp * la ecp-28-mwb-2001 # X. Cao, M. Dolg, J. Chem. Phys. 115 (2001) 7348-7355 * ncore = 28 lmax = 5 h 0.00000000 2 1.00000000 s-h 585.20195300 2 19.44141800 p-h 330.10951000 2 16.01635300 d-h 186.05823200 2 15.12825900 f-h -49.43335200 2 23.10387500 g-h -20.12302000 2 15.63902000 * From owner-chemistry@ccl.net Thu Feb 8 20:41:01 2007 From: "mat mtassell . gmail.com" To: CCL Subject: CCL: Lanthanum Basis sets + 28 Core ECP Message-Id: <-33566-070208133133-9328-d+AWwi+JC4K7+KPGADzFbQ_._server.ccl.net> X-Original-From: mat Content-Type: multipart/alternative; boundary="----=_Part_25262_5370956.1170955994119" Date: Thu, 8 Feb 2007 17:33:14 +0000 MIME-Version: 1.0 Sent to CCL by: mat [mtassell ~~ gmail.com] ------=_Part_25262_5370956.1170955994119 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline dear friend, if you go to http://gnode2.pnl.gov/bse/portal and click on In and select turbomole from the list of supported formats you will find there are cc and aug cc style basis sets that have an ecp of 28 electrons, hope this helps, matt ------=_Part_25262_5370956.1170955994119 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline

dear friend, if you go to   http://gnode2.pnl.gov/bse/portal and click on In and select turbomole from the list of supported formats you will find there are cc and aug cc style basis sets that have an ecp of 28 electrons, hope this helps, matt
------=_Part_25262_5370956.1170955994119-- From owner-chemistry@ccl.net Thu Feb 8 21:16:00 2007 From: "neeraj misra misraneeraj###gmail.com" To: CCL Subject: CCL:G: ERROR in running gaussian Message-Id: <-33567-070208192944-12345-WS5oSwDEm5oVnQ30WBzhUw,server.ccl.net> X-Original-From: "neeraj misra" Date: Thu, 8 Feb 2007 15:33:45 -0800 Sent to CCL by: "neeraj misra" [misraneeraj(0)gmail.com] I AM REPEATEDLY GETTING AN ERROR FOR THE FOLLOWING STRUCTURE WHOSE INPUT FILE I AM SENDING AS AN ATTACHMENT.THE GAUSSIAN PROCESSING SIMPLY CANNOT PROCEDD AFTER A FEW SECONDS.PLEASE HELP ME IN LOCATING THE ERROR. The Gaussian input file can be looked at: http://www.ccl.net/temp/TAN2OPTAMP1-inp.txt while the PDB file at: http://www.ccl.net/temp/TAN2-PDB.txt -- neeraj misra ab initio research lab department of physics lucknow university 226006 india