From owner-chemistry@ccl.net Thu Feb 2 02:14:00 2006 From: "Zhijian Wu zhijw%x%hotmail.com" To: CCL Subject: CCL: LANL2DZ calculation Message-Id: <-30752-060202020131-30611-AA+PzJeLLvMgYVhXJU78SQ---server.ccl.net> X-Original-From: "Zhijian Wu" Content-Type: text/html; format=flowed Date: Thu, 02 Feb 2006 01:14:25 -0500 Mime-Version: 1.0 Sent to CCL by: "Zhijian Wu" [zhijw],[hotmail.com]
Dear cclers,
 
I am calculating the molecules containing transition metals by LANL2DZ basis set. I wish to evaluate the the effect of f polarization functions (the parameters from A.H. Ehlers etal., Chem Phys. Lett. 208, 111(1993)). Since these parameters are not included in standard basis set LANL2DZ, they have to be input manually. I have tried the kewords Gen, Pesudo or Extrabasis. But unfortunately, I do not know how to put these extra parameters in the input file. Can anybody give me some suggestions?
 
Thank you very much.
 
Regards,
 
Zhijian WU
From owner-chemistry@ccl.net Thu Feb 2 02:49:00 2006 From: "Anastasios Papadopoulos anastp#%#chem.auth.gr" To: CCL Subject: CCL:G: UV calculations with Gaussian Message-Id: <-30753-060202022636-4501-D+F/C9NcgbCixHzLA7aphg(!)server.ccl.net> X-Original-From: Anastasios Papadopoulos Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-7; format="flowed" Date: Thu, 02 Feb 2006 09:26:26 +0200 MIME-Version: 1.0 Sent to CCL by: Anastasios Papadopoulos [anastp .. chem.auth.gr] The input file of my calculation is: #p BP86/lanl2dz extrabasis td=(nstates=50) gfprint pop=full scf=maxcycles=990 The last 50 lines of the output is: Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.014516918042509 Root 7 not converged, maximum delta is 0.012231770131887 Root 8 has converged. Root 9 not converged, maximum delta is 0.001874125337551 Root 10 not converged, maximum delta is 0.016816102253062 Root 11 not converged, maximum delta is 0.015907078228027 Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 not converged, maximum delta is 0.004072457948645 Root 16 not converged, maximum delta is 0.004013864553704 Root 17 not converged, maximum delta is 0.001527910178732 Root 18 not converged, maximum delta is 0.002499296261320 Root 19 not converged, maximum delta is 0.001074797226508 Root 20 not converged, maximum delta is 0.001245955041658 Root 21 has converged. Root 22 not converged, maximum delta is 0.005185068546080 Root 23 not converged, maximum delta is 0.004944856354303 Root 24 not converged, maximum delta is 0.001519963338983 Root 25 not converged, maximum delta is 0.002413787586506 Root 26 not converged, maximum delta is 0.003553910262210 Root 27 not converged, maximum delta is 0.009403612723223 Root 28 not converged, maximum delta is 0.007808633336148 Root 29 not converged, maximum delta is 0.001541861058747 Root 30 not converged, maximum delta is 0.001243880008089 Root 31 has converged. Root 32 not converged, maximum delta is 0.001668477011657 Root 33 not converged, maximum delta is 0.001291122415381 Root 34 has converged. Root 35 not converged, maximum delta is 0.001432938928413 Root 36 not converged, maximum delta is 0.003244552270439 Root 37 not converged, maximum delta is 0.001737130415627 Root 38 has converged. Root 39 not converged, maximum delta is 0.001041069148310 Root 40 not converged, maximum delta is 0.001163010207718 Root 41 has converged. Root 42 not converged, maximum delta is 0.003966265073375 Root 43 not converged, maximum delta is 0.001099495543112 Root 44 not converged, maximum delta is 0.003744064254700 Root 45 has converged. Root 46 not converged, maximum delta is 0.001511318517967 Root 47 not converged, maximum delta is 0.006189475598343 Root 48 not converged, maximum delta is 0.004557997909084 Root 49 has converged. Root 50 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.514089993785334 Change is -0.000159491169537 Root 2 : 1.577757941423050 Change is -0.000201266449973 Root 3 : 1.863112396027334 Change is -0.000093422691971 Root 4 : 1.889112626917560 Change is -0.000158584926343 Root 5 : 1.956876628866420 Change is -0.000076982311041 Root 6 : 2.043681241902803 Change is -0.000455822221781 Root 7 : 2.047476174116458 Change is -0.000276902397894 Root 8 : 2.103499602801988 Change is -0.000049748800529 Root 9 : 2.137862703733248 Change is -0.000196380351538 Root 10 : 2.179924937728545 Change is -0.000317057659436 Root 11 : 2.181394840027943 Change is -0.000361244809912 Root 12 : 2.263037219640813 Change is -0.000201909967430 Root 13 : 2.298345248824655 Change is -0.000071447241057 Root 14 : 2.319863641373836 Change is -0.000357759327000 Root 15 : 2.343785103788735 Change is -0.000166508710868 Root 16 : 2.358262720853555 Change is -0.000454490326331 Root 17 : 2.447978248657450 Change is -0.000154575983616 Root 18 : 2.467446695159782 Change is -0.000288113391315 Root 19 : 2.476994844497017 Change is -0.00022445427 Cite this work as: Gaussian 03, Revision B.02 Laboratory of Applied Quantum Chemistry, Faculty of Chemistry, Aristotle University of Thessaloniki,Greece From owner-chemistry@ccl.net Thu Feb 2 04:46:00 2006 From: "Pradipta Bandyopadhyay pradipta*o*iitg.ernet.in" To: CCL Subject: CCL: setting up SMP linux machine for MPICH ! Message-Id: <-30754-060202043648-17971-qZF9i8vFg9E/WadEosbEPg(0)server.ccl.net> X-Original-From: "Pradipta Bandyopadhyay" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Thu, 2 Feb 2006 14:49:34 +0530 (IST) MIME-Version: 1.0 Sent to CCL by: "Pradipta Bandyopadhyay" [pradipta]^[iitg.ernet.in] Thanks for all the responses. The machine is dual processor single box SMP. If I type top actually I see 4 cpus - though the machine has actually 2 cpus - I was told out of 4, 2 are virtual. Anyway, this is the error I am getting while running the test jobs in mpich 'specified multiple processors sharing memory without configuring for shared memory' My machine.Linux file has localhost.localdomain:2 I compiled mpich (1.2.7) with -ch_p4 and -comm=shared option. Could someone please tell what am I missing? thanks Pradipta > just to be sure: > is your linux kernel an SMP one? > in other words if you type "top" does it show two processors? > I had succesfully installed mpich recently on a dual core machine > Shaji > > John Hearns john.hearns=streamline-computing.com wrote: > >>Sent to CCL by: John Hearns [john.hearns,streamline-computing.com] >>On Tue, 2006-01-31 at 09:14 -0500, Pradipta Bandyopadhyay pradipta*| >>*iitg.ernet.in wrote: >> >> >>>Sent to CCL by: "Pradipta Bandyopadhyay" [pradipta a iitg.ernet.in] >>>Hello, >>> >>> I have one dual processor SMP linux machine. I have installed MPICH, >>>however it seems the CPUs cannot communicate with each other. I followed >>>the MPICH documentation but not sure what is missing. >>> >>> >>> >>Emmmm... a dual-core machine will appear to the operating system just >>like a dual CPU SMP machine. >>Please run 'cat /proc/cpuinfo' and you will see what I mean. >>The two CPUs do not need different IP addresses. >> >>I assume from your email that you have compiled mpich using the ch_p4 >>device? Have you used -comm=shared also? >> >>I think all you need to do is put a localhost:2 in your machines file.>> >> >> >> >> > Dr. Pradipta Bandyopadhyay Assistant Professor Dept. of Biotechnology Indian Institute of Technology, Guwahati Phone: 91-361-258-2213 (office) e-mail: pradipta{}iitg.ernet.in web: http://202.141.80.5/~pradipta/Pradipta.htm ----------------------------------------------------------------------------------- This email was sent from IIT Guwahati Webmail. If you are not the intended recipient, please contact the sender by email and delete all copies; your cooperation in this regard is appreciated. http://www.iitg.ernet.in From owner-chemistry@ccl.net Thu Feb 2 05:28:00 2006 From: "Mgr. Lubos Vrbka lubos.vrbka#uochb.cas.cz" To: CCL Subject: CCL: setting up SMP linux machine for MPICH ! Message-Id: <-30755-060202052329-7139-GGoKle6ScL/KW7ArZtvDRA^^^server.ccl.net> X-Original-From: "Mgr. Lubos Vrbka" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Thu, 02 Feb 2006 11:23:20 +0100 MIME-Version: 1.0 Sent to CCL by: "Mgr. Lubos Vrbka" [lubos.vrbka::uochb.cas.cz] > - though the machine has actually 2 cpus - I was told out of 4, 2 are > virtual. is it xeon with hyperthreading? > Anyway, this is the error I am getting while running the test jobs in mpich > 'specified multiple processors sharing memory without configuring for > shared memory' exactly what mpirun command (what switches) did you use? > I compiled mpich (1.2.7) with -ch_p4 and -comm=shared option. > Could someone please tell what am I missing? the compilation option was wrong for your smp machine. you should compile it with -ch_shmem to use it effectively on smp. you should be able to use p4 (socket) communication, but shmem will give you much better scaling. regards, lubos -- ..................................................... Mgr. Lubos Vrbka Center for Biomolecules and Complex Molecular Systems Institute of Organic Chemistry and Biochemistry Academy of Sciences of the Czech Republic Prague, Czech Republic http://www.molecular.cz/~vrbka ..................................................... From owner-chemistry@ccl.net Thu Feb 2 14:40:00 2006 From: "Stuart McKay smckay]*[iris3d.com" To: CCL Subject: CCL: IRIS Technology Showcase, London, Feb 20-24th, 2006 Message-Id: <-30756-060202085858-1234-BQi/b3kuMDxR9NvKKt1zxA|,|server.ccl.net> X-Original-From: "Stuart McKay" Date: Thu, 2 Feb 2006 13:05:21 -0000 Sent to CCL by: "Stuart McKay" [smckay_._iris3d.com] Your personal invitation to the 2006 IRIS-3D Stereoscopic Technology Showcase When: 20th - 24th February 2006, 9.30am - 5.30pm Where: Inition Ltd - 79 Leonard Street, London EC2A 4QS, Tel +44 (0)20 7613 5004 In partnership with Inition, the UK's leading independent visualisation specialist, IRIS-3D are participating in a week-long "open-house" event to enable end users to try some of the latest 3D visualisation hardware on the market. The IRIS glasses-free 3D display will be demonstrated using 3D software from a range of industries and applications. The IRIS will also be used to demonstrate haptics as an intuitive means of interaction with your 3D data set and, for the first time, the IRIS PPS (Passive Projection System) add-on will be shown - enabling you to transform your IRIS workstation into a multi-user collaboration workroom tool. We anticipate a busy week, and so if you are travelling from outwith London, please do let us know in advance and we will endeavour to book you a session on the IRIS at a time convenient to you. Map and directions can be found on the Inition website: http://www.inition.co.uk/inition/open_week_stereoscopic.htm Looking forward to seeing you there! All the best, Stuart ............................ Stuart McKay, PhD CEO IRIS-3D Ltd James Weir Building 75 Montrose St Glasgow G1 1XJ Scotland, UK (T) +44-141-548-2423 (F) +44-141-552-5105 (M) +44 7786 073663 http://www.iris3d.com From owner-chemistry@ccl.net Thu Feb 2 15:15:00 2006 From: "makowskm|*|chemia.uj.edu.pl" To: CCL Subject: CCL: excited states of polyene cations Message-Id: <-30757-060202110000-26437-Xz6VXRcPom54T6vxWSY95g,server.ccl.net> X-Original-From: makowskm++chemia.uj.edu.pl Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-2 Date: Thu, 2 Feb 2006 02:46:47 +0100 (CET) MIME-Version: 1.0 Sent to CCL by: makowskm!^!chemia.uj.edu.pl Dear Ulrike, TDDFT usually gives wrong description of relative enegies of A_g and B_u states of neutral polyenes. There was a paper by Head-Gordon showing that Tamm-Dancoff approximation to TDDFT works better in this case than popular RPA, but still this does not seem to be a method of choice for these systems, probably. CASSCF worked quite fine as long as large active space can be used. I remember one paper pointing that you need sth like double-zeta active space (for octatetraene it would be 4 occupied, 8 virtual) to obtain very good accuracy. I can search for reference if you are interested. It was so as I've checked up to C10. I was testing some time ago CIS(D) and SAC-CI but they still had big problems with A_g state (the one dominated by double excitation). The similar problems might happen for cations - this is out of my knowledge (I did not make any calculations on them). Yours, Marcin Makowski -- Dr Marcin Makowski Jagiellonian University Department of Theoretical Chemistry email:makowskm^-^chemia.uj.edu.pl or Kyushu University email:marcin^-^cube.kyushu-u.ac.jp From owner-chemistry@ccl.net Thu Feb 2 15:50:00 2006 From: "Xiang Mao swallowswift:-:gmail.com" To: CCL Subject: CCL: mopac7 under cygwin Message-Id: <-30758-060202123821-8104-0mjyulirf3Zh8W4yEwMbzA[*]server.ccl.net> X-Original-From: Xiang Mao Content-Type: multipart/alternative; boundary="----=_Part_20414_1010917.1138898190573" Date: Thu, 2 Feb 2006 10:36:30 -0600 MIME-Version: 1.0 Sent to CCL by: Xiang Mao [swallowswift^gmail.com] ------=_Part_20414_1010917.1138898190573 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Hello Everyone: I met a problem when I run mopac7( http://sourceforge.net/projects/mopac7/) under cygwin. It seems that mopac runs very slowly. And when I try to use ghemical-gms under cygwin, the embeded mopac also runs slowly. I am wondering if someone could help me wit= h this problem. Thank you so much for your help. Best Regards, Mao ------=_Part_20414_1010917.1138898190573 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Hello Everyone:
         I met a problem when I run mopac7(http://sourc= eforge.net/projects/mopac7/) under cygwin. It seems that mopac runs very slowly. And when I try to use ghemical-gms under cygwin, the embeded mopac also runs slowly. I am wondering if someone could help me with this problem. Thank you so much for your help.


Best Regards,
Mao

------=_Part_20414_1010917.1138898190573-- From owner-chemistry@ccl.net Thu Feb 2 16:24:01 2006 From: "Alex. A. Granovsky gran#%#classic.chem.msu.su" To: CCL Subject: CCL: PES vs. # of CPUs Message-Id: <-30759-060202155956-5040-yktIAxP8K/EbrbL+qlxBpw-x-server.ccl.net> X-Original-From: "Alex. A. Granovsky" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="koi8-r" Date: Thu, 2 Feb 2006 23:59:35 +0300 MIME-Version: 1.0 Sent to CCL by: "Alex. A. Granovsky" [gran . classic.chem.msu.su] Jan, your statement is actually not always true. More precisely, this is true for single-point calculations. The problem is that almost all energy minimization algorithms are not numerically stable on the complicated PES having non-trivial structure, and initially very close "trajectories" of minimization completely diverges over time. In this case, it is almost normal situation to get different answers (local minima) even with single-processor runs using different binaries (e.g., produced by different compilers). Best regards, Alex Granovsky > Sent to CCL by: janl ~ speakeasy.net > While very small differences (truncation errors) are allowed > between single processor and parallel runs (they may be due to > some rounding errors when data are being sent between processors > or machines), they should be below 0.001 kcal/mol. The differences > 1000x larger indicate one or more: > 1) Bug in the program > 2) Bug in the compilation or compiler > 3) Bug in the MPICH libraries > 4) Faults in configuration > 5) Errors in communications, e.g., lost packets, or connectionless > protocol (use TCP for testing, rather then UDP if you have > a choice of configuration). > > Jan Labanowski > jkl]^[ccl.net > > > > -----Original Message----- > > From: Jozsef Csontos jozsefcsontos~~creighton.edu [mailto:owner-chemistry]^[ccl.net] > > Sent: Wednesday, February 1, 2006 10:52 PM > > To: 'Labanowski, Jan - > > Subject: CCL: PES vs. # of CPUs > > > > Sent to CCL by: Jozsef Csontos [jozsefcsontos]|[creighton.edu] > > Hi, > > > > my short question is: > > is it possible to get different optimized final structures using the > > same input and architecture, OS, software (and so on), but different > > number of processors? > > > > My longer comments are: > > I understand that we use approximations (in QM and in life too:) and > > there might be error accumulations and our number representation depends > > on the hardware etc. But, I'm quite sure the answer is no. Maybe I'm > > wrong, so I tell you the story. > > > > The story: > > I have been using a commercial quantum package, which uses the MPI > > libraries (MPICH) for parallelization. I was about to map the PES of > > several tripeptides in water using DFT. (Of course, the molecules are > > flexible and the PESs are flat and more more approximations) I'm not > > totally surprised that the results are different on 1 node with 1 > > processor and 6 node with 6 processors. (In the first case there is no > > MPI and in the second one there is.) Interestingly, the results are > > different on 3 nodes with 6 processors (2CPUs/node) and on 6 nodes with > > 6 processors (1CPU/node), in addition the calculation using the previous > > 6 processor configuration (2CPUs/node) differs from the 4 CPUs config > > (2CPUs/node) ones. > > The energy differences between the structures are small about 1kcal/mol, > > however, the rmsd is quite large 1.9 Angstrom considering heavy atoms > > and one of these structures is the deepest minimum on the PES, so these > > structures belong to the low energy region. I haven't checked all the > > structures whether they are minima or other stationary points. I guess > > this is not related to the question, but if all of them were minima my > > question would be louder. > > > > I'm wondering what your opinions are? > > > > Best wishes, > > > > Jozsef > > > > -- > > Jozsef Csontos, Ph.D. > > > > Department of Biomedical Sciences > > Creighton University, > > Omaha, NE> > > > From owner-chemistry@ccl.net Thu Feb 2 20:02:00 2006 From: "Jan Labanowski janl++speakeasy.net" To: CCL Subject: CCL: PES vs. # of CPUs Message-Id: <-30760-060202191448-21031-IfKdwb65yFhbs+4j7cDX4Q::server.ccl.net> X-Original-From: "Jan Labanowski" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="iso-8859-1" Date: Fri, 03 Feb 2006 00:14:41 +0000 MIME-Version: 1.0 Sent to CCL by: "Jan Labanowski" [janl]_[speakeasy.net] > -----Original Message----- > From: Alex. A. Granovsky gran#%#classic.chem.msu.su [mailto:owner-chemistry{}ccl.net] > Sent: Thursday, February 2, 2006 09:41 PM > To: 'Labanowski, Jan ' > Subject: CCL: PES vs. # of CPUs > > Sent to CCL by: "Alex. A. Granovsky" [gran . classic.chem.msu.su] > Jan, > > your statement is actually not always true. > > More precisely, this is true for single-point calculations. When convergence is a problem this is often not true even with a single-point calculations. When dealing with pesky systems we often ran the calculations in Cartesian with different orientations (same distance matrix but different coordinates) to check if we are getting random numbers or "real answers". Especially for larger molecules, the cut-off for integrals (for traditional ab initio) and the quality of integration grid/fitting (for the DFT) was a critical issue. > The problem is that almost all energy minimization algorithms are not > numerically stable on the complicated PES having non-trivial structure, > and initially very close "trajectories" of minimization completely diverges > over time. In this case, it is almost normal situation to get different answers > (local minima) even with single-processor runs using different binaries > (e.g., produced by different compilers). Yes, I do agree, but then, frankly, it does not matter what answers you get, since it is the "garbage-in, garbage-out" case. I bet that reorienting the molecule would produce different results also on the single-processor machine for the case of numerically unstable case. Obviously with molecules/systems far from the equilibrium geometry, there are many "integral tails", close HOMO-LUMO situations, level crossing, etc., etc. Often, molecules that are a singlet in equilibrium geometry, will change the multiplicity of the ground state when distorted. The exercise that everyone can do in a spare time is to do a PES of O2 molecule in the range of 0.8A to 2.0A for singlet and triplet with various methods. It makes us, quantum chemists, more humble and helps us to undestand limitations. For this reason alone, I am quite skeptical of many published PES calculations that were done "routinely" without looking at the electronic configuration details. Jan > > Best regards, > Alex Granovsky > > > > Sent to CCL by: janl ~ speakeasy.net > > While very small differences (truncation errors) are allowed > > between single processor and parallel runs (they may be due to > > some rounding errors when data are being sent between processors > > or machines), they should be below 0.001 kcal/mol. The differences > > 1000x larger indicate one or more: > > 1) Bug in the program > > 2) Bug in the compilation or compiler > > 3) Bug in the MPICH libraries > > 4) Faults in configuration > > 5) Errors in communications, e.g., lost packets, or connectionless > > protocol (use TCP for testing, rather then UDP if you have > > a choice of configuration). > > > > Jan Labanowski > > jkl]^[ccl.net > > > > > > > -----Original Message----- > > > From: Jozsef Csontos jozsefcsontos~~creighton.edu [mailto:owner-chemistry]^[ccl.net] > > > Sent: Wednesday, February 1, 2006 10:52 PM > > > To: 'Labanowski, Jan - > > > Subject: CCL: PES vs. # of CPUs > > > > > > Sent to CCL by: Jozsef Csontos [jozsefcsontos]|[creighton.edu] > > > Hi, > > > > > > my short question is: > > > is it possible to get different optimized final structures using the > > > same input and architecture, OS, software (and so on), but different > > > number of processors? > > > > > > My longer comments are: > > > I understand that we use approximations (in QM and in life too:) and > > > there might be error accumulations and our number representation depends > > > on the hardware etc. But, I'm quite sure the answer is no. Maybe I'm > > > wrong, so I tell you the story. > > > > > > The story: > > > I have been using a commercial quantum package, which uses the MPI > > > libraries (MPICH) for parallelization. I was about to map the PES of > > > several tripeptides in water using DFT. (Of course, the molecules are > > > flexible and the PESs are flat and more more approximations) I'm not > > > totally surprised that the results are different on 1 node with 1 > > > processor and 6 node with 6 processors. (In the first case there is no > > > MPI and in the second one there is.) Interestingly, the results are > > > different on 3 nodes with 6 processors (2CPUs/node) and on 6 nodes with > > > 6 processors (1CPU/node), in addition the calculation using the previous > > > 6 processor configuration (2CPUs/node) differs from the 4 CPUs config > > > (2CPUs/node) ones. > > > The energy differences between the structures are small about 1kcal/mol, > > > however, the rmsd is quite large 1.9 Angstrom considering heavy atoms > > > and one of these structures is the deepest minimum on the PES, so these > > > structures belong to the low energy region. I haven't checked all the > > > structures whether they are minima or other stationary points. I guess > > > this is not related to the question, but if all of them were minima my > > > question would be louder. > > > > > > I'm wondering what your opinions are? > > > > > > Best wishes, > > > > > > Jozsef > > > > > > -- > > > Jozsef Csontos, Ph.D. > > > > > > Department of Biomedical Sciences > > > Creighton University, > > > Omaha, NE> > > > > > > > > From owner-chemistry@ccl.net Thu Feb 2 20:37:01 2006 From: "Zhijian Wu zhijw:+:hotmail.com" To: CCL Subject: CCL:G: LANL2DZ calculation Message-Id: <-30761-060202185941-19651-2JdGlvhphhFByyZDIPJH4g_._server.ccl.net> X-Original-From: "Zhijian Wu" Content-Type: text/html; format=flowed Date: Thu, 02 Feb 2006 18:59:31 -0500 Mime-Version: 1.0 Sent to CCL by: "Zhijian Wu" [zhijw]=[hotmail.com]

Dear O'Boyle,

 

Thank you very much for your information. I have checked the website you provided, and found that for transition metals, the d and p polarization functions are still needed to be input manually, similar to f polarizations. Here in the following, I list my input files, and hope you or someone else can give me more suggeastions.

Input file:

-------------------

#p b3lyp/gen gfinput pseudo=read opt scf(maxcycle=1024)

 

Title Card Required

 

0 5

C

W 1 R

 

R 2.0

 

C 0

6-311++g(df)

****

W 0

S   3 1.00

  .2137000000D+01  -.1391615001D+01

  .1347000000D+01   .1751026001D+01

  .4366000000D+00   .4694647003D+00

S   4 1.00

  .2137000000D+01   .1298509209D+01

  .1347000000D+01  -.1810243292D+01

  .4366000000D+00  -.1084453175D+01

.1883000000D+00   .1258062203D+01

S   1 1.00

  .5180000000D-01   .1000000000D+01

P   3 1.00

  .3005000000D+01  -.2405563124D+00

  .1228000000D+01   .7364092379D+00

  .4415000000D+00   .4881487251D+00

P   2 1.00

  .4010000000D+00  -.1497499457D+00

  .9000000000D-01   .1070746327D+01

P   1 1.00

  .2800000000D-01   .1000000000D+01

D   2 1.00

  .9519000000D+00   .4985264991D+00

  .3270000000D+00   .6111109988D+00

D   1 1.00

  .1054000000D+00   .1000000000D+01

F   1 1.00

  .8230000000D+00   .1000000000D+01

****

 

W 0

S   3 1.00

.2137000000D+01  -.1391615001D+01

  .1347000000D+01   .1751026001D+01

  .4366000000D+00   .4694647003D+00

S   4 1.00

  .2137000000D+01   .1298509209D+01

  .1347000000D+01  -.1810243292D+01

  .4366000000D+00  -.1084453175D+01

  .1883000000D+00   .1258062203D+01

S   1 1.00

  .5180000000D-01   .1000000000D+01

P   3 1.00

  .3005000000D+01  -.2405563124D+00

  .1228000000D+01   .7364092379D+00

  .4415000000D+00   .4881487251D+00

P   2 1.00

  .4010000000D+00  -.1497499457D+00

  .9000000000D-01   .1070746327D+01

P   1 1.00

  .2800000000D-01   .1000000000D+01

D   2 1.00

   .9519000000D+00   .4985264991D+00

   .3270000000D+00   .6111109988D+00

D   1 1.00

  .1054000000D+00   .1000000000D+01

F   1 1.00

  .8230000000D+00   .1000000000D+01

****

 

Please note that the basis set for W is the standard basis set LANL2DZ in Gaussian except F component. F Component is added manually. For standard basis set without F components, it looks like:

 

#p b3lyp/gen gfinput pseudo=read opt scf(maxcycle=1024)

 

Title Card Required

 

0 5

C

W 1 R

 

R 2.0

 

C 0

6-311++g(df)

****

W 0

LANL2DZ

****

 

W 0

LANL2DZ

 

 

this file works perfectly. 

 

But I run the job with F component included, I met the following error message: 

 

------------

 WANTED AN INTEGER AS INPUT.
  FOUND A FLOATING POINT NUMBER AS INPUT.
 S   3 1.00

 

 


      ?
 Error termination via Lnk1e in /opt/g03/g03/l301.exe at Thu Feb  2 17:53:53 200
6.
 Job cpu time:  0 days  0 hours  0 minutes  2.1 seconds. 

------------

 

I think this is related to the format of the basis set, but do not know how to remedy it.

 

I appreaciate very much if you have any suggestions.

 

Thank you.

 

Z. J. Wu



 

From:  Noel O'Boyle <no228[-]cam.ac.uk>
To:  zhijw[-]hotmail.com
Subject:  Re: CCL: LANL2DZ calculation
Date:  Thu, 02 Feb 2006 08:59:13 +0000
>Have you seen "LanL2DZdp ECP" at
>http://www.emsl.pnl.gov/forms/basisform.html? Does this help to give you
>ideas?
>
From owner-chemistry@ccl.net Thu Feb 2 21:12:02 2006 From: "Pablo F. Salazar Pablo.Salazar:_:chemail.tamu.edu" To: CCL Subject: CCL: CCL g3theory Message-Id: <-30762-060202193321-21936-Mm4koWqqfH6NHxtuZBnRzQ%%server.ccl.net> X-Original-From: "Pablo F. Salazar" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="UTF-8" Date: Thu, 02 Feb 2006 18:33:15 -0600 MIME-Version: 1.0 Sent to CCL by: "Pablo F. Salazar" [Pablo.Salazar__chemail.tamu.edu] > Dear Roger > Apparently you were using multiplicities 1 and 2 for C and P; instead of 3 > and 4, respectively. Also, as mentioned before, you should take the G3(0K) > data listed at the end of the log file, which already contain the ZPE > correction > . Thus you should get the following G3(0K) energies: > H -0.50109 > C -37.82845 > P -341.11725 > CH4 -40.45828 > PH2 -342.35111 > > Considering all the above, I got the following atomization energies > CH4 1642.202991 kJ/mol > PH2 608.2994695 kJ/mol in agreement with the experiment. > Please let me know if you have more questions > > Pablo F Salazar > Deparment Chemical Engineering > 3122 TAMU > College Station, TX 77843-3122 > Phone 979-862-1329 From owner-chemistry@ccl.net Thu Feb 2 21:46:00 2006 From: "Pablo F. Salazar Pablo.Salazar_-_chemail.tamu.edu" To: CCL Subject: CCL: CCL g3theory Message-Id: <-30763-060202200147-23461-MTxAZt+X4LwM6c4pQFPJpA]^[server.ccl.net> X-Original-From: "Pablo F. Salazar" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="UTF-8" Date: Thu, 02 Feb 2006 19:01:43 -0600 MIME-Version: 1.0 Sent to CCL by: "Pablo F. Salazar" [Pablo.Salazar~!~chemail.tamu.edu] > Dear Roger > Apparently you were using multiplicities 1 and 2 for C and P; instead of 3 > and 4, respectively. Also, as mentioned before, you should take the G3(0K) > data listed at the end of the log file, which already contain the ZPE > correction > . Thus you should get the following G3(0K) energies: > H -0.50109 > C -37.82845 > P -341.11725 > CH4 -40.45828 > PH2 -342.35111 > > Considering all the above, I got the following atomization energies > CH4 1642.202991 kJ/mol > PH2 608.2994695 kJ/mol in agreement with the experiment. > Please let me know if you have more questions > > Pablo F Salazar > Deparment Chemical Engineering > 3122 TAMU > College Station, TX 77843-3122 > Phone 979-862-1329 From owner-chemistry@ccl.net Thu Feb 2 22:21:01 2006 From: "Ulrike Salzner salzner],[fen.bilkent.edu.tr" To: CCL Subject: CCL: [Bad Mail]Re: CCL: excited states of polyene cations Message-Id: <-30764-060202155956-12345-n+Ozm/18DBLnSHt+qIhqcg()server.ccl.net> X-Original-From: Ulrike Salzner Content-Type: multipart/mixed; boundary="=-GpSpdY/1Irb8duQIjp14" Date: Thu, 02 Feb 2006 14:51:46 +0200 Mime-Version: 1.0 Sent to CCL by: Ulrike Salzner [salzner#,#fen.bilkent.edu.tr] --=-GpSpdY/1Irb8duQIjp14 Content-Type: text/plain Content-Transfer-Encoding: 7bit [attached MS-Word table was checked by jkl/a\ccl.net and seems OK] Dear Marcin, thanks for your reply. I have also worked on neutral systems and I am aware of the papers by Roos et al. The funny thing is that the agreement between CASSCF, TDHF, and TDDFT is amazing for closed shell cations. Maybe the more compact electron density changes the situation. The discrepancy starts only with the oscillator strength of the open-shell systems. If you like have a look at the table in the attachment. Best wishes, Ulrike On Wed, 2006-02-01 at 21:40 -0500, Marcin Makowski makowskma/chemia.uj.edu.pl wrote: > Sent to CCL by: "Marcin Makowski" [makowskm|a|chemia.uj.edu.pl] > Dear Ulrike, > > TDDFT usually gives wrong description of relative enegies of A_g and B_u > states of neutral polyenes. There was a paper by Head-Gordon showing that > Tamm-Dancoff approximation to TDDFT works better in this case than popular > RPA, but still this does not seem to be a method of choice for these > systems, probably. CASSCF worked quite fine as long as large active space > can be used. I remember one paper pointing that you need sth like > double-zeta active space (for octatetraene it would be 4 occupied, 8 > virtual) to obtain very good accuracy. I can search for reference if you > are interested. It was so as I've checked up to C10. I was testing some > time ago CIS(D) and SAC-CI but they still had big problems with A_g state > (the one dominated by double excitation). The similar problems might > happen for cations - this is out of my knowledge (I did not make any > calculations on them). > > > Yours, > Marcin Makowski > > -- Ulrike Salzner Associate Professor Department of Chemistry Bilkent University 06800 Bilkent, Ankara Turkey --=-GpSpdY/1Irb8duQIjp14 Content-Disposition: attachment; filename=tab8.doc Content-Type: application/vnd.ms-word; name=tab8.doc Content-Transfer-Encoding: base64 0M8R4KGxGuEAAAAAAAAAAAAAAAAAAAAAPgADAP7/CQAGAAAAAAAAAAAAAAABAAAAXgAAAAAAAAAA EAAAYAAAAAEAAAD+////AAAAAF0AAAD///////////////////////////////////////////// //////////////////////////////////////////////////////////////////////////// //////////////////////////////////////////////////////////////////////////// //////////////////////////////////////////////////////////////////////////// //////////////////////////////////////////////////////////////////////////// //////////////////////////////////////////////////////////////////////////// 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//////////////////////////////////////////////////////////////////////////// //////////////////////////////////////////////////////////////////////////// /////////////////////wEA/v8DCgAA/////wYJAgAAAAAAwAAAAAAAAEYYAAAATWljcm9zb2Z0 IFdvcmQgRG9jdW1lbnQACgAAAE1TV29yZERvYwAQAAAAV29yZC5Eb2N1bWVudC44APQ5snEAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAA --=-GpSpdY/1Irb8duQIjp14-- From owner-chemistry@ccl.net Thu Feb 2 22:57:05 2006 From: "zjwu zjwu..imr.edu" To: CCL Subject: CCL:G: LANL2DZ calculation Message-Id: <-30765-060202213525-1209-8DZURNgPnmCXCGz0Zst4Fg a server.ccl.net> X-Original-From: "zjwu" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="gb2312" Date: Fri, 3 Feb 2006 10:55:14 +0900 Mime-Version: 1.0 Sent to CCL by: "zjwu" [zjwu- -imr.edu] Dear O'Boyle, Thank you very much for your information. I have checked the website you provided, and found that for transition metals, the d and p polarization functions are still needed to be input manually, similar to f polarizations. Here in the following, I list my input files, and hope you or someone else can give me more suggeastions. Input file: ------------------- #p b3lyp/gen gfinput pseudo=read opt scf(maxcycle=1024) Title Card Required 0 5 C W 1 R R 2.0 C 0 6-311++g(df) **** W 0 S 3 1.00 .2137000000D+01 -.1391615001D+01 .1347000000D+01 .1751026001D+01 .4366000000D+00 .4694647003D+00 S 4 1.00 .2137000000D+01 .1298509209D+01 .1347000000D+01 -.1810243292D+01 .4366000000D+00 -.1084453175D+01 .1883000000D+00 .1258062203D+01 S 1 1.00 .5180000000D-01 .1000000000D+01 P 3 1.00 .3005000000D+01 -.2405563124D+00 .1228000000D+01 .7364092379D+00 .4415000000D+00 .4881487251D+00 P 2 1.00 .4010000000D+00 -.1497499457D+00 .9000000000D-01 .1070746327D+01 P 1 1.00 .2800000000D-01 .1000000000D+01 D 2 1.00 .9519000000D+00 .4985264991D+00 .3270000000D+00 .6111109988D+00 D 1 1.00 .1054000000D+00 .1000000000D+01 F 1 1.00 .8230000000D+00 .1000000000D+01 **** W 0 S 3 1.00 .2137000000D+01 -.1391615001D+01 .1347000000D+01 .1751026001D+01 .4366000000D+00 .4694647003D+00 S 4 1.00 .2137000000D+01 .1298509209D+01 .1347000000D+01 -.1810243292D+01 .4366000000D+00 -.1084453175D+01 .1883000000D+00 .1258062203D+01 S 1 1.00 .5180000000D-01 .1000000000D+01 P 3 1.00 .3005000000D+01 -.2405563124D+00 .1228000000D+01 .7364092379D+00 .4415000000D+00 .4881487251D+00 P 2 1.00 .4010000000D+00 -.1497499457D+00 .9000000000D-01 .1070746327D+01 P 1 1.00 .2800000000D-01 .1000000000D+01 D 2 1.00 .9519000000D+00 .4985264991D+00 .3270000000D+00 .6111109988D+00 D 1 1.00 .1054000000D+00 .1000000000D+01 F 1 1.00 .8230000000D+00 .1000000000D+01 **** Please note that the basis set for W is the standard basis set LANL2DZ in Gaussian except F component. F Component is added manually. For standard basis set without F components, it looks like: #p b3lyp/gen gfinput pseudo=read opt scf(maxcycle=1024) Title Card Required 0 5 C W 1 R R 2.0 C 0 6-311++g(df) **** W 0 LANL2DZ **** W 0 LANL2DZ this job works perfectly. But I run the job with F component included, I met the following error message: ------------ WANTED AN INTEGER AS INPUT. FOUND A FLOATING POINT NUMBER AS INPUT. S 3 1.00 Error termination via Lnk1e in /opt/g03/g03/l301.exe at Thu Feb 2 17:53:53 200 6. Job cpu time: 0 days 0 hours 0 minutes 2.1 seconds. ------------ I think this is related to the format of the basis set, but do not know how to remedy it. I appreaciate very much if you have any suggestions. Thank you. Z. J. Wu -------------------------------------------------------------------------------- > From: Noel O'Boyle To: zhijw[]hotmail.com Subject: Re: CCL: LANL2DZ calculation Date: Thu, 02 Feb 2006 08:59:13 +0000 >Have you seen "LanL2DZdp ECP" at >http://www.emsl.pnl.gov/forms/basisform.html? Does this help to give you >ideas? >